Non-structural protein 3
Severe acute respiratory syndrome coronavirus 2
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 1563–1878 | Fragment：UNP residues 1563-1878 | ISG15 CTD-propargylamide × 1 （P05161） GOL GLYCEROL × 3 ZN ZINC ION × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2 M lithium sulfate, 25% PEG3350, 0.1 M Bis-Tris chloride, pH 6.5 | Resolution 2.90 Å R-free 0.231 |
| 2 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain C； UniProt 1563–1878 | Fragment：UNP residues 1563-1878 | ISG15 CTD-propargylamide × 1 （P05161） GOL GLYCEROL × 3 ZN ZINC ION × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2 M lithium sulfate, 25% PEG3350, 0.1 M Bis-Tris chloride, pH 6.5 | Resolution 2.90 Å R-free 0.231 |
| 3 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain E； UniProt 1563–1878 | Fragment：UNP residues 1563-1878 | ISG15 CTD-propargylamide × 1 （P05161） GOL GLYCEROL × 2 ZN ZINC ION × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2 M lithium sulfate, 25% PEG3350, 0.1 M Bis-Tris chloride, pH 6.5 | Resolution 2.90 Å R-free 0.231 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 6XA9 | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 10DV Room Temperature X-Ray Structure of SARS CoV-2 Main Protease Intermediate Precursor with Ensitrelvir (ESV) Deposited 2026-01-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3572（309 aa）
Chain B
3264–3572（309 aa）
|
Mutation：C145A Mutation：C145A | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；294 K；18-21% PEG3350, 0.1 M Bis-Tris, pH 6.5 or 7.0
|
Resolution 2.05 Å R-free 0.234 |
| 11RO Crystal Structure of SARS-CoV-2 Mpro with UM-005 Deposited 2026-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1DAK N-(trifluoroacetyl)-D-phenylalanyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 2.71 Å R-free 0.239 |
| 12AF Crystal Structure of SARS-CoV-2 Mpro with UM-067 Deposited 2026-03-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | GOL GLYCEROL × 2 A1DA8 N-(trifluoroacetyl)-D-phenylalanyl-3-cyclopropyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.87 Å R-free 0.266 |
| 13MI PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12860 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1AY5 (furan-2-yl)(thiomorpholin-4-yl)methanone × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.08 Å R-free 0.194 |
| 13MJ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13647 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CT0 2-fluorobenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.06 Å R-free 0.202 |
| 13MK PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12961 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1AYD N-(2,4-difluorophenyl)-N'-methylthiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.26 Å R-free 0.196 |
| 13ML PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13431 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CT1 N-[(pyridin-3-yl)methyl]benzenecarbothioamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.16 Å R-free 0.213 |
| 13MM PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13408 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 6OT 3,5-dichlorobenzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.14 Å R-free 0.193 |
| 13MN PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12338 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CT2 4-(piperazin-1-yl)phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.35 Å R-free 0.229 |
| 13MO PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with TD1471 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CUB 4-acetylbenzene-1-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.45 Å R-free 0.205 |
| 13MP PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with TD1452 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CUC 3-chlorobenzene-1-sulfonamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.42 Å R-free 0.245 |
| 13MQ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13639 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 VN9 3,4-dihydro-1~{H}-quinolin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.02 Å R-free 0.196 |
| 13MR PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13275 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CUD N-(2-fluorophenyl)pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.08 Å R-free 0.204 |
| 13MS PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13952 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CUE 3-oxo-3-(piperidin-1-yl)propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.18 Å R-free 0.198 |
| 13MT PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14022 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 X4P 2-chloropyridine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.94 Å R-free 0.190 |
| 13MU PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with FL0184 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1AY2 2-methoxy-7,7-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.93 Å R-free 0.190 |
| 13MV PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12895 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CUK 1,3-dihydro-2-benzofuran-5-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.47 Å R-free 0.222 |
| 13MW PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PDK0219 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CUL (7S)-6-(5-chloropyridin-2-yl)-7-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.10 Å R-free 0.194 |
| 13MX PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13509 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CUM N-(2-methylphenyl)morpholine-4-carbothioamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.02 Å R-free 0.190 |
| 13MY PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12362 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CUO 2,2-dimethyl-N-(pyridin-4-yl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.00 Å R-free 0.195 |
| 13MZ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14473 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CUP N-(2,4-dimethylphenyl)-N'-[(pyridin-4-yl)methyl]thiourea × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.09 Å R-free 0.204 |
| 13NA PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12973 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CUQ 3-(1H-pyrrol-1-yl)benzene-1-carbothioamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.37 Å R-free 0.209 |
| 13NB PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14425 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CUR N-(2-{[(furan-2-yl)methyl]sulfanyl}ethyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.81 Å R-free 0.230 |
| 13NC PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12597 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CUS 6-methyl-2-phenyl-4,5-dihydropyridazin-3(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.94 Å R-free 0.174 |
| 13ND PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13652 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CUU 5-tert-butyl-2,4-dihydro-3H-pyrazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.03 Å R-free 0.188 |
| 13NE PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PDK0362 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 0OL phenyl(piperidin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.09 Å R-free 0.189 |
| 13NF PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14399 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CUV (4S)-4-(prop-2-en-1-yl)-5-propyl-2,4-dihydro-3H-pyrazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.06 Å R-free 0.208 |
| 13NG PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12572 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 60Q 2-pyrrol-1-ylbenzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.35 Å R-free 0.200 |
| 13NH PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13189 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1EE6 N-[(4-fluorophenyl)methyl]-4-oxidanyl-butanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.67 Å R-free 0.222 |
| 13NI PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12139 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 F2L ~{N}-[2,6-bis(fluoranyl)phenyl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.94 Å R-free 0.181 |
| 13NJ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13190 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 XZT 1-(2,4-difluorophenyl)pyrrolidine-2,5-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.09 Å R-free 0.199 |
| 13NK PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13409 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1JBC 3,4-dichlorobenzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.23 Å R-free 0.238 |
| 13NL PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14367 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CUW 2-(2-fluorophenyl)-N-[(1R,3s,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.13 Å R-free 0.212 |
| 13NM PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12910 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CUX 3-(phenoxymethyl)aniline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.40 Å R-free 0.211 |
| 13NN PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with T0407 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 W1P 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.59 Å R-free 0.223 |
| 13NO PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13239 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CUY [2-(phenoxymethyl)phenyl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.61 Å R-free 0.214 |
| 13NP PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13464 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1AYN 2,5-dichlorothiophene-3-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.18 Å R-free 0.214 |
| 13NQ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13430 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1AY4 3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.30 Å R-free 0.220 |
| 13NR PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr16749 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CU2 N-methyl-N-phenylthiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.08 Å R-free 0.207 |
| 13NS PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14426 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CU4 N-(2,6-dimethylphenyl)-N'-[(pyridin-3-yl)methyl]thiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.03 Å R-free 0.207 |
| 13NT PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12169 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CU5 1-[2-(1H-pyrrol-1-yl)phenyl]methanamine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.05 Å R-free 0.203 |
| 13NU PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13806 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CU6 1,1'-(piperidine-1,4-diyl)di(ethan-1-one) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.97 Å R-free 0.188 |
| 13NV PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12938 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1AY6 {3-[(pyridin-2-yl)oxy]phenyl}methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.86 Å R-free 0.226 |
| 13NW PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13256 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CU9 4-(4-methyl-1,4-diazepan-1-yl)benzonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.37 Å R-free 0.215 |
| 13NX PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13501 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CVA N-[3-(trifluoromethyl)phenyl]hydrazinecarbothioamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.24 Å R-free 0.225 |
| 13NY PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13835 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1AA8 2-(methylsulfanyl)pyridine-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.05 Å R-free 0.197 |
| 13NZ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14215 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 W77 2,4-dichloro-N-(pyridin-3-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.97 Å R-free 0.185 |
| 13OA PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13232 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1AYG 6-(2,3-dimethylphenoxy)pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.12 Å R-free 0.194 |
| 13OB PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12754 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CVB 1-[2-(morpholin-4-yl)phenyl]methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.45 Å R-free 0.213 |
| 13OC PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13508 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 SNJ 2,5-diphenyl-4~{H}-pyrazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.81 Å R-free 0.186 |
| 13OD PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12214 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 9TW 3-chloranyl-4-fluoranyl-benzamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.15 Å R-free 0.207 |
| 13OE PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12542 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CVC 1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.85 Å R-free 0.183 |
| 13OF PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13009 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CVD 6-(2-fluorophenoxy)pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.42 Å R-free 0.215 |
| 13OG PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12109 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 V4X 3-oxo-3-(thiomorpholin-4-yl)propanenitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.08 Å R-free 0.212 |
| 13OH PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12970 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CVE N-cyclohexyl-N'-(2-hydroxyethyl)thiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.19 Å R-free 0.209 |
| 13OI PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13020 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CVH N-methyl-1-[3-(piperidin-1-yl)phenyl]methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.86 Å R-free 0.224 |
| 13OJ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13319 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1EM9 [4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.41 Å R-free 0.209 |
| 13OK PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13487 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CVF N-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.08 Å R-free 0.190 |
| 13OL PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14108 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CVI thiophene-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.01 Å R-free 0.190 |
| 13OM PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13521 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CVJ (4S)-4-methyl-N-(propan-2-yl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.06 Å R-free 0.190 |
| 13ON PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12648 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CVK 2,4-dichlorobenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.18 Å R-free 0.217 |
| 13OO PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12829 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CVP N-(2-cyano-4,6-difluorophenyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.05 Å R-free 0.197 |
| 13OP PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14494 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CVL N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.99 Å R-free 0.229 |
| 13OQ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13577 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CVM 2-chloro-N-[(pyridin-2-yl)methyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.45 Å R-free 0.227 |
| 13OR PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13474 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CVN N'-(2,3-dichlorophenyl)-N,N-dimethylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.54 Å R-free 0.233 |
| 13OS PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13576 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CVO (2S)-N-(2,6-dimethylphenyl)-2-(pyrrolidin-1-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.45 Å R-free 0.207 |
| 13OT PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12204 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1EHY 2-(2-methylimidazol-1-yl)aniline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.22 Å R-free 0.230 |
| 13OU PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13389 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CVV N-(2,6-dimethylphenyl)-N'-(2-hydroxyethyl)thiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.60 Å R-free 0.225 |
| 13OV PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12354 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CVX 3-(morpholin-4-yl)aniline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.20 Å R-free 0.237 |
| 13OW PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12808 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CVW (5R)-5-methyl-6-(thiophen-2-yl)-4,5-dihydropyridazin-3(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.98 Å R-free 0.255 |
| 13OX PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13347 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1AXZ 3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.76 Å R-free 0.239 |
| 13OY PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13146 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1AXA {4-[(oxan-4-yl)oxy]phenyl}methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.68 Å R-free 0.233 |
| 13OZ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12541 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 HX8 4-phenoxyphenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.76 Å R-free 0.218 |
| 13PA PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-4461 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CVZ 1-(7-amino-1H-indol-1-yl)ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.76 Å R-free 0.246 |
| 13PB PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13944 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1AX0 5-fluoro-2-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.23 Å R-free 0.214 |
| 13PC PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12861 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CV0 (oxan-4-yl)(piperidin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.28 Å R-free 0.217 |
| 13PD PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr16677 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 SNU 4-(1H-pyrrol-1-yl)aniline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.62 Å R-free 0.253 |
| 13PE PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with FS-3319 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CV1 5-(morpholin-4-yl)-1H-indole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.37 Å R-free 0.221 |
| 13PF PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12776 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CV2 [4-(morpholin-4-yl)phenyl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.41 Å R-free 0.226 |
| 13PG PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr16736 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CV3 cyclobutyl(morpholin-4-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.29 Å R-free 0.218 |
| 13PH PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12864 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 8K2 5-chloranylthiophene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.84 Å R-free 0.242 |
| 13PI PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12314 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 SLS 3,4-dihydro-2~{H}-chromene-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.15 Å R-free 0.223 |
| 13PJ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13351 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 2O8 4-[(trifluoromethyl)sulfanyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.27 Å R-free 0.225 |
| 13PL PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12992 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CV4 N-(2,4-difluorophenyl)hydrazinecarbothioamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.55 Å R-free 0.228 |
| 13PM PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12188 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CV5 [3-(1H-pyrrol-1-yl)phenyl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.44 Å R-free 0.234 |
| 13PN PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr16619 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CV6 1,3-diazepane-2-thione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.11 Å R-free 0.222 |
| 13PO PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 5T-0834 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CV7 1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.00 Å R-free 0.216 |
| 13PP PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-5144 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 3C5 N-methyl-1-[3-(pyridin-3-yl)phenyl]methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.98 Å R-free 0.223 |
| 13PQ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12920 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 RZN (4-phenoxyphenyl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.23 Å R-free 0.212 |
| 13PR PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12546 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 54F 3-(pyridin-2-yloxy)aniline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.37 Å R-free 0.229 |
| 13PS PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14256 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1AX8 3-amino-4-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.41 Å R-free 0.232 |
| 13PT PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13240 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CWC [3-(phenoxymethyl)phenyl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.64 Å R-free 0.214 |
| 13PU PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14262 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CWD N-(2-methylphenyl)-N'-[2-(pyridin-2-yl)ethyl]thiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.18 Å R-free 0.202 |
| 13PV PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14220 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 UTG N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.17 Å R-free 0.202 |
| 13PW PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13277 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CWE N'-(2,4-difluorophenyl)-N,N-dimethylthiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.70 Å R-free 0.216 |
| 13PX PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13634 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CWF 4-aminobenzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.47 Å R-free 0.230 |
| 13PY PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14240 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1AW1 2-chloro-4-(trifluoromethyl)benzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.27 Å R-free 0.211 |
| 13PZ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12779 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CWG [3-(morpholin-4-yl)phenyl]methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.56 Å R-free 0.235 |
| 13QA PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12206 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CWH 4-(2-methyl-1H-imidazol-1-yl)aniline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.80 Å R-free 0.201 |
| 13QB PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13881 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1ENG 3-(trifluoromethyl)-1,4-dihydropyrazol-5-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.42 Å R-free 0.228 |
| 13QC PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with FS-2015 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CWI 4-methyl-N-[(pyridin-3-yl)methyl]pyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.22 Å R-free 0.231 |
| 13QD PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13673 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1EHF 4-methylthiophene-2-carboxamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.92 Å R-free 0.183 |
| 13QE PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with DH-0718 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1AW5 6-bromo-1-methyl-3,4-dihydroquinolin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.96 Å R-free 0.192 |
| 13QF PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-5947 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1AW7 4-bromo-3-[(dimethylamino)methyl]phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.25 Å R-free 0.207 |
| 13QG PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12321 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CWJ (2S)-2-methyl-2,3-dihydro-1,5-benzoxazepin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.43 Å R-free 0.232 |
| 13QH PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13551 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1AW9 N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2S)-1-hydroxybutan-2-yl]thiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.84 Å R-free 0.224 |
| 13QI PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12593 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CWN N-[(thiophen-2-yl)methyl]hydrazinecarbothioamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.82 Å R-free 0.220 |
| 13QJ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 7T-0223 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CWO N-ethyl-1H-1,3-benzimidazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.58 Å R-free 0.225 |
| 13QK PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-3475 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CWP 5-bromo-N-methylpyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.49 Å R-free 0.227 |
| 13QL PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PDK0169 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CWT 4-phenylmorpholin-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.24 Å R-free 0.208 |
| 13QM PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12588 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CWU 4-(piperazin-1-yl)benzonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.12 Å R-free 0.205 |
| 13QN PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-6504 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 Y1H (6-fluoro-2H,4H-1,3-benzodioxin-8-yl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.90 Å R-free 0.237 |
| 13QO PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-3142 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CWV 1,3-diazaspiro[4.5]decane-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.04 Å R-free 0.198 |
| 13QP PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12207 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1EE3 4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.16 Å R-free 0.219 |
| 13QQ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 10W-0336 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CWW (6aS,10R)-6a,7,8,9-tetrahydropyrido[3,2-e]pyrrolo[1,2-a]pyrazin-6(5H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.41 Å R-free 0.264 |
| 13QR PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 5D-043 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CWZ 3-(4-methoxyphenyl)-1,3-thiazolidin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.04 Å R-free 0.202 |
| 13QS PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-5351 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CW0 2-bromo-5-chloropyridin-4(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.12 Å R-free 0.229 |
| 13QT PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 7J-015 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CW1 (4R)-8-chloro-6-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.75 Å R-free 0.189 |
| 13QU PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-4774 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1AY3 3-bromo-1H-pyrazolo[3,4-c]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.10 Å R-free 0.216 |
| 13QV PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 6R-0620 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CW2 (3R)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.03 Å R-free 0.193 |
| 13QW PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 8B-017 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CW3 (2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.03 Å R-free 0.205 |
| 13QX PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 1X-0873 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CW5 1-[(6-chloropyridin-3-yl)methyl]piperidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.21 Å R-free 0.205 |
| 13QY PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 2T-1515 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CW6 4-acetyl-2-(1H-pyrrol-1-yl)benzonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.36 Å R-free 0.214 |
| 13QZ PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 3R-1315 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CW7 5,6,7,8-tetrahydro-4H-furo[3,2-c]azepin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.99 Å R-free 0.186 |
| 13RA PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 5X-0942 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CW8 (2E)-3,6-dimethyl-1,3-benzothiazol-2(3H)-imine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.00 Å R-free 0.196 |
| 13RB PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 9R-0337 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 2 A1CW9 N-{[(2R)-oxolan-2-yl]methyl}-1H-pyrrole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.68 Å R-free 0.194 |
| 13RC PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 12P-613 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CXA 4-(cyclopentylmethyl)-1lambda~6~-thiomorpholine-1,1-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.28 Å R-free 0.217 |
| 13RD PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 3T-0366 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CXB 4-(4-methoxyphenyl)-1H-imidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.89 Å R-free 0.198 |
| 13RE PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with AS-5711 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CXC methyl [(1S)-3-oxo-2,3-dihydro-1H-isoindol-1-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.28 Å R-free 0.198 |
| 13RF PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 11G-454S Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CXD N-[2-(morpholin-4-yl)phenyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.83 Å R-free 0.268 |
| 13RG PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with 6D-023 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CXE (1R)-3-(3,4-dichlorophenyl)-1lambda~4~,3-thiazolidine-1,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 2.08 Å R-free 0.199 |
| 13RH PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with FS-2990 Deposited 2025-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1561–1880（320 aa）
|
Mutation：C111S | ZN ZINC ION × 1 MLI MALONATE ION × 1 A1CXG 1-phenyl-1H-imidazole-4-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；1.4 M Sodium Maleate pH 6.0
|
Resolution 1.98 Å R-free 0.201 |
| 13RI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004094 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CXR (2R)-3-methyl-2-{[(6P)-6-(thiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.155 |
| 13RI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004094 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.155 |
| 13RJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004097 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CXS (2R)-3-methyl-2-{[(6M)-6-(1H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.169 |
| 13RJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004097 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.169 |
| 13RK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004052 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CXT (4M)-4-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-1-methyl-1H-pyrazole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.186 |
| 13RK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004052 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.186 |
| 13RL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004054 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CXU (4P)-4-(4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.161 |
| 13RL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004054 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.161 |
| 13RM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004100 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CXV (2R)-3-methyl-2-{[(6P)-6-(1,2-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.149 |
| 13RM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004100 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.149 |
| 13RN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004214 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CXW (2R)-3-methyl-2-{[(6P)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.155 |
| 13RN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004214 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.155 |
| 13RO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004268 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CXX (2R)-3-methyl-2-{[(6P)-6-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.95 Å R-free 0.162 |
| 13RO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004268 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.95 Å R-free 0.162 |
| 13RP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004272 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CXY (2R)-3-methyl-2-{[6-(pyrimidin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.95 Å R-free 0.155 |
| 13RP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004272 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.95 Å R-free 0.155 |
| 13RQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004683 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CXZ (3P)-3-(4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)thiophene-2-carbonitrile × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.161 |
| 13RQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004683 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.161 |
| 13RR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004678 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CX0 (2R)-2-{[(6P)-6-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-3-methylbutan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.165 |
| 13RR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004678 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.165 |
| 13RS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005707 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CX1 (4P)-4-(4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-3-carbonitrile × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.94 Å R-free 0.159 |
| 13RS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005707 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.94 Å R-free 0.159 |
| 13RT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006249 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CX2 N-{4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}-2,2-difluoroacetamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.174 |
| 13RT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006249 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.174 |
| 13RU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006318 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CX3 (4M)-4-{4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-1-methyl-1H-pyrazole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.11 Å R-free 0.201 |
| 13RU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006318 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.11 Å R-free 0.201 |
| 13RV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006319 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CX4 (4M)-1-methyl-4-{4-[(2-oxo-3,8-dioxa-1-azaspiro[4.5]decan-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-1H-pyrazole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 13RV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006319 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 13RW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006354 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CX5 1-[(8-cyclopropyl-9H-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.08 Å R-free 0.182 |
| 13RW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006354 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.08 Å R-free 0.182 |
| 13RX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006344 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CX6 (4M)-4-(4-{[8-(methanesulfonyl)-2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.182 |
| 13RX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006344 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.182 |
| 13RY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006372 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CX7 4,4-dimethyl-3-{[8-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]amino}-1,3-oxazolidin-2-one × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.178 |
| 13RY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006372 Deposited 2025-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.178 |
| 23LW Crystal structure of SARS-CoV-2 main protease A173V mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：A173V Mutation：A173V | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.65 Å R-free 0.238 |
| 23LX Crystal structure of SARS-CoV-2 main protease P168 deletion mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.70 Å R-free 0.231 |
| 23LZ Crystal structure of SARS-CoV-2 main protease G143S mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain C
3264–3569（306 aa）
|
Mutation：G143S Mutation：G143S | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.97 Å R-free 0.247 |
| 23LZ Crystal structure of SARS-CoV-2 main protease G143S mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Mutation：G143S Mutation：G143S | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.97 Å R-free 0.247 |
| 23MA Crystal structure of SARS-CoV-2 main protease H172Y mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：H172Y Mutation：H172Y | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.27 Å R-free 0.240 |
| 23MC Crystal structure of SARS-CoV-2 main protease M49I mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：M49I Mutation：M49I | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.87 Å R-free 0.215 |
| 23MD Crystal structure of SARS-CoV-2 main protease M49I/M165I mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：M49I/M165I Mutation：M49I/M165I | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.80 Å R-free 0.219 |
| 23ME Crystal structure of SARS-CoV-2 main protease M49I/M165T mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：M49I/M165T Mutation：M49I/M165T | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.220 |
| 23MF Crystal structure of SARS-CoV-2 main protease M165T mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：M165T Mutation：M165T | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.78 Å R-free 0.205 |
| 23MG Crystal structure of SARS-CoV-2 main protease S144A mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：S144A Mutation：S144A | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.239 |
| 23MI Crystal structure of SARS-CoV-2 main protease M49T mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：M49T Mutation：M49T | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.70 Å R-free 0.216 |
| 23MJ Crystal structure of SARS-CoV-2 main protease Q192L mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：Q192L Mutation：Q192L | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.70 Å R-free 0.200 |
| 23MK Crystal structure of SARS-CoV-2 main protease P168 deletion and A173V mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：A173V | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å R-free 0.238 |
| 23ML Crystal structure of SARS-CoV-2 main protease Q189K mutant in complex with leritrelvir Deposited 2026-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：Q189K Mutation：Q189K | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.16 Å R-free 0.253 |
| 24EW SARS-CoV-2 polymerase with incorporated and pre-incorporated AT-9052-Sp Deposited 2026-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | No recorded non-water small molecule | ELECTRON MICROSCOPY mmCIF provides none of the parsed conditions | Resolution 2.39 Å |
| 28WF SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative ligand AD1 Deposited 2026-02-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1J0V [(2~{S},6~{R})-6-(6-aminopurin-9-yl)morpholin-2-yl]methanol × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M MES (pH 5.6), 12% PEG 3350, 60 mM magnesium chloride
|
Resolution 1.70 Å R-free 0.278 |
| 5R7Y PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z45617795 Deposited 2020-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | JFM N-(2-phenylethyl)methanesulfonamide × 2 DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；15% PEG 4K, 5% DMSO
|
Resolution 1.65 Å R-free 0.237 |
| 5R7Z PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1220452176 Deposited 2020-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 HWH ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；15% PEG 4K, 5% DMSO
|
Resolution 1.59 Å R-free 0.233 |
| 5R80 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z18197050 Deposited 2020-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 RZG methyl 4-sulfamoylbenzoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；15% PEG 4K, 5% DMSO
|
Resolution 1.93 Å R-free 0.235 |
| 5R81 PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z1367324110 Deposited 2020-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | RZJ 1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；15% PEG 4K, 5% DMSO
|
Resolution 1.95 Å R-free 0.249 |
| 5R82 PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z219104216 Deposited 2020-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | RZS 6-(ethylamino)pyridine-3-carbonitrile × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；15% PEG 4K, 5% DMSO
|
Resolution 1.31 Å R-free 0.212 |
| 5R83 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z44592329 Deposited 2020-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 K0G N-phenyl-N'-pyridin-3-ylurea × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；15% PEG 4K, 5% DMSO
|
Resolution 1.58 Å R-free 0.215 |
| 5R84 PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z31792168 Deposited 2020-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | GWS 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide × 2 DMS DIMETHYL SULFOXIDE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；15% PEG 4K, 5% DMSO
|
Resolution 1.83 Å R-free 0.293 |
| 5R8T PanDDA analysis group deposition of ground-state model of SARS-CoV-2 main protease screened against DSI poised (Enamine), Fraglites and Peplites (Newcastle university), Mini Frags (Astex), York 3D (York university), electrophile cysteine covalent (Weizman institute) fragment libraries Deposited 2020-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；15% PEG 4K, 5% DMSO
|
Resolution 1.27 Å R-free 0.208 |
| 5RE4 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129283193 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 SZY N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.88 Å R-free 0.266 |
| 5RE5 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z33545544 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T0J N~1~-phenylpiperidine-1,4-dicarboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 2.07 Å R-free 0.265 |
| 5RE6 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z54571979 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O0S N-{4-[(pyrimidin-2-yl)oxy]phenyl}acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.87 Å R-free 0.251 |
| 5RE7 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z30932204 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T0S N-[(4-sulfamoylphenyl)methyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.79 Å R-free 0.225 |
| 5RE8 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2737076969 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T0V 1-(3-fluorophenyl)-N-[(furan-2-yl)methyl]methanamine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.81 Å R-free 0.248 |
| 5RE9 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434836 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 LPZ 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.72 Å R-free 0.225 |
| 5REA PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 JGP (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.63 Å R-free 0.228 |
| 5REB PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434899 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T0Y 1-[(thiophen-3-yl)methyl]piperidin-4-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.68 Å R-free 0.224 |
| 5REC PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1587220559 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T1J 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.73 Å R-free 0.237 |
| 5RED PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434865 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 JJG 4-[2-(phenylsulfanyl)ethyl]morpholine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.47 Å R-free 0.211 |
| 5REE PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2217052426 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T1M (2R,3R)-1-benzyl-2-methylpiperidin-3-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.77 Å R-free 0.242 |
| 5REF PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z24758179 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 6SU methyl 3-(methylsulfonylamino)benzoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.61 Å R-free 0.246 |
| 5REG PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1545313172 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 LWA (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.67 Å R-free 0.227 |
| 5REH PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z111507846 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 AWP 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.80 Å R-free 0.257 |
| 5REI PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434856 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T1S 4-[(3-chlorophenyl)methyl]morpholine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.82 Å R-free 0.240 |
| 5REJ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102241 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T1V 1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.72 Å R-free 0.240 |
| 5REK PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102327 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T1Y 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.74 Å R-free 0.230 |
| 5REL PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102340 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T2G 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.62 Å R-free 0.220 |
| 5REM PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103016 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T2J 1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.96 Å R-free 0.246 |
| 5REN PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102425 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T2V 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 2.15 Å R-free 0.278 |
| 5REO PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102578 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T2Y N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.88 Å R-free 0.227 |
| 5REP PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102201 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T3G 1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.81 Å R-free 0.231 |
| 5RER PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102615 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T3J 1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.88 Å R-free 0.253 |
| 5RES PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102281 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T3V 1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.65 Å R-free 0.226 |
| 5RET PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102269 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T47 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.68 Å R-free 0.222 |
| 5REU PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102395 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T4D 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.69 Å R-free 0.232 |
| 5REV PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103072 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T4J N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.60 Å R-free 0.222 |
| 5REW PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102275 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T4M N-[(1R)-1-(naphthalen-1-yl)ethyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.55 Å R-free 0.224 |
| 5REX PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102287 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T4V 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 2.07 Å R-free 0.251 |
| 5REY PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102911 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T4Y 1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.96 Å R-free 0.274 |
| 5REZ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with POB0129 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T54 (1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.79 Å R-free 0.272 |
| 5RF0 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with POB0073 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T5D [1-(pyridin-2-yl)cyclopentyl]methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.65 Å R-free 0.226 |
| 5RF1 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00023830 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T5G 4-bromobenzene-1-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.73 Å R-free 0.236 |
| 5RF2 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741969146 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 HVB 1-azanylpropylideneazanium × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.53 Å R-free 0.222 |
| 5RF3 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741970824 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T5V pyrimidin-5-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.50 Å R-free 0.221 |
| 5RF4 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741982125 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T5Y pyridin-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.61 Å R-free 0.225 |
| 5RF5 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z3241250482 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 HV2 1,1-bis(oxidanylidene)thietan-3-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.74 Å R-free 0.231 |
| 5RF6 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1348371854 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 NTG 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.45 Å R-free 0.217 |
| 5RF7 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z316425948_minor Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T67 1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.54 Å R-free 0.217 |
| 5RF8 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z271004858 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 SFY 4-amino-N-(pyridin-2-yl)benzenesulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.44 Å R-free 0.213 |
| 5RF9 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z217038356 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 S7D 1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.43 Å R-free 0.215 |
| 5RFA PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2643472210 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 JGY 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.52 Å R-free 0.215 |
| 5RFB PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1271660837 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 K3S N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.48 Å R-free 0.224 |
| 5RFC PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z979145504 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 K1Y methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.40 Å R-free 0.213 |
| 5RFD PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z126932614 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T6J 2-[(methylsulfonyl)methyl]-1H-benzimidazole × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.41 Å R-free 0.211 |
| 5RFE PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z509756472 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 JGG N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.46 Å R-free 0.214 |
| 5RFF PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102704 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T6M 1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.78 Å R-free 0.247 |
| 5RFG PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102372 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T6V N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 2.32 Å R-free 0.306 |
| 5RFH PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102277 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T6Y 1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.58 Å R-free 0.237 |
| 5RFI PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102353 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T71 1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.69 Å R-free 0.242 |
| 5RFJ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103067 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T7A N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.80 Å R-free 0.241 |
| 5RFK PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102575 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T7D N-(1-acetylpiperidin-4-yl)benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.75 Å R-free 0.235 |
| 5RFL PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102389 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T7G 1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.64 Å R-free 0.225 |
| 5RFM PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102539 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T7J N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-methylphenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 2.06 Å R-free 0.257 |
| 5RFN PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102868 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T7P N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.80 Å R-free 0.239 |
| 5RFO PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102972 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T7S 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.83 Å R-free 0.278 |
| 5RFP PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102190 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T7V N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 2.03 Å R-free 0.297 |
| 5RFQ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102179 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T7Y N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.76 Å R-free 0.227 |
| 5RFR PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T81 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.71 Å R-free 0.238 |
| 5RFS PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102739 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T84 1-{4-[(thiophen-3-yl)methyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.70 Å R-free 0.233 |
| 5RFT PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102432 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T8A 1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.58 Å R-free 0.237 |
| 5RFU PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102121 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T8D 1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.53 Å R-free 0.210 |
| 5RFV PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102306 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T8J 1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.48 Å R-free 0.224 |
| 5RFW PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102243 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T8M 1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.43 Å R-free 0.223 |
| 5RFX PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102254 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T8P 1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.55 Å R-free 0.216 |
| 5RFY PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102974 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T8S 1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.90 Å R-free 0.277 |
| 5RFZ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102274 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 T8V N-(2-chloropyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.68 Å R-free 0.227 |
| 5RG0 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102535 Deposited 2020-03-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T8Y 1,1'-(piperazine-1,4-diyl)di(ethan-1-one) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES
|
Resolution 1.72 Å R-free 0.236 |
| 5RG1 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00024905 Deposited 2020-03-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 T9J Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.65 Å R-free 0.215 |
| 5RG2 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025058 Deposited 2020-03-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 T9M N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.63 Å R-free 0.228 |
| 5RG3 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025412 Deposited 2020-03-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 T9P N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.58 Å R-free 0.215 |
| 5RGG PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434890 (Mpro-x0165) Deposited 2020-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NZD 4-methyl-N-phenylpiperazine-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.26 Å R-free 0.216 |
| 5RGH PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1619978933 (Mpro-x0395) Deposited 2020-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 U0M 5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.70 Å R-free 0.208 |
| 5RGI PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z369936976 (Mpro-x0397) Deposited 2020-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 U0P N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.57 Å R-free 0.212 |
| 5RGJ PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1401276297 (Mpro-x0425) Deposited 2020-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 U0S (5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.34 Å R-free 0.206 |
| 5RGK PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1310876699 (Mpro-x0426) Deposited 2020-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 U0V 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.43 Å R-free 0.210 |
| 5RGL PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102962 (Mpro-x0705) Deposited 2020-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 U0Y 1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.76 Å R-free 0.229 |
| 5RGM PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102142 (Mpro-x0708) Deposited 2020-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 U1D N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.04 Å R-free 0.224 |
| 5RGN PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102759 (Mpro-x0731) Deposited 2020-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 U1A 1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.86 Å R-free 0.233 |
| 5RGO PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102248 (Mpro-x0736) Deposited 2020-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 U1G 1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.74 Å R-free 0.217 |
| 5RGP PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102628 (Mpro-x0771) Deposited 2020-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 U1M 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.07 Å R-free 0.202 |
| 5RGQ PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1849009686 (Mpro-x1086) Deposited 2020-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 U1V 1-(4-fluoro-2-methylphenyl)methanesulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.15 Å R-free 0.225 |
| 5RGR PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z328695024 (Mpro-x1101) Deposited 2020-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 K1G N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.41 Å R-free 0.200 |
| 5RGS PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1259086950 (Mpro-x1163) Deposited 2020-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 S7V [(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.72 Å R-free 0.231 |
| 5RGT PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011607 (Mpro-x2540) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 UHS N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.22 Å R-free 0.271 |
| 5RGU PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622180 (Mpro-x2562) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UGD N-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.11 Å R-free 0.238 |
| 5RGV PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622066 (Mpro-x2563) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UGG 2-(isoquinolin-4-yl)-N-phenylacetamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.82 Å R-free 0.232 |
| 5RGW PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621910 (Mpro-x2569) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UGM 2-(5-cyanopyridin-3-yl)-N-(pyridin-3-yl)acetamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.43 Å R-free 0.203 |
| 5RGX PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1344037997 (Mpro-x2572) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UGP 2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.69 Å R-free 0.218 |
| 5RGY PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1535580916 (Mpro-x2581) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UGS N-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)acetamide × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.98 Å R-free 0.246 |
| 5RGZ PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1343543528 (Mpro-x2600) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UH1 2-(3-cyanophenyl)-N-(pyridin-3-yl)acetamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.52 Å R-free 0.209 |
| 5RH0 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1286870272 (Mpro-x2608) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UH4 N-(5-methylthiophen-2-yl)-N'-pyridin-3-ylurea × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.92 Å R-free 0.240 |
| 5RH1 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2010253653 (Mpro-x2643) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UGV 2-(5-chlorothiophen-2-yl)-N-(pyridin-3-yl)acetamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.96 Å R-free 0.243 |
| 5RH2 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129289650 (Mpro-x2646) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UH7 2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.83 Å R-free 0.230 |
| 5RH3 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1264525706 (Mpro-x2649) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UHA (2R)-2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)propanamide × 2 DMS DIMETHYL SULFOXIDE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.69 Å R-free 0.232 |
| 5RH4 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1530425063 (Mpro-x2659) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UHG (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.34 Å R-free 0.205 |
| 5RH5 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011520 (Mpro-x2694) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UHV N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.72 Å R-free 0.223 |
| 5RH6 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011588 (Mpro-x2703) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 UHY N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.60 Å R-free 0.217 |
| 5RH7 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011584 (Mpro-x2705) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 UJ1 N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.71 Å R-free 0.220 |
| 5RH8 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621965 (Mpro-x2764) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 UHM 2-(cyanomethoxy)-N-[(1,2-thiazol-4-yl)methyl]benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.221 |
| 5RH9 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4438424255 (Mpro-x2776) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 UJ4 N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.91 Å R-free 0.225 |
| 5RHA PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z147647874 (Mpro-x2779) Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | T8M 1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.51 Å R-free 0.209 |
| 5RHB PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib030 (Mpro-x2097) Deposited 2020-05-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 USD (E)-1-(pyrimidin-2-yl)methanimine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.43 Å R-free 0.207 |
| 5RHC PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib053 (Mpro-x2119) Deposited 2020-05-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | USA (E)-1-(1H-imidazol-2-yl)methanimine × 2 DMS DIMETHYL SULFOXIDE × 12 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.58 Å R-free 0.217 |
| 5RHD PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with SF013 (Mpro-x2193) Deposited 2020-05-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 14 US7 1-[4-(methylsulfonyl)phenyl]piperazine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.57 Å R-free 0.206 |
| 5RHE PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-42 (Mpro-x2052) Deposited 2020-05-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UPD 1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.56 Å R-free 0.216 |
| 5RHF PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-34 (Mpro-x2754) Deposited 2020-05-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 UPJ 1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.76 Å R-free 0.228 |
| 5RL0 PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-2 (Mpro-x3110) Deposited 2020-08-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | VEG ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.69 Å R-free 0.214 |
| 5RL1 PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-27 (Mpro-x3113) Deposited 2020-08-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | VEJ N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.65 Å R-free 0.210 |
| 5RL2 PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-26 (Mpro-x3115) Deposited 2020-08-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | VEM N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.48 Å R-free 0.200 |
| 5RL3 PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-39 (Mpro-x3117) Deposited 2020-08-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 VEP N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.51 Å R-free 0.205 |
| 5RL4 PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-3 (Mpro-x3124) Deposited 2020-08-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 VEV N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.53 Å R-free 0.205 |
| 5RL5 PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-30 (Mpro-x3359) Deposited 2020-08-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 VEY N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.58 Å R-free 0.217 |
| 5RL6 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z198195770 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.92 Å R-free 0.249 |
| 5RL6 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z198195770 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LJA N-[3-(carbamoylamino)phenyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.92 Å R-free 0.249 |
| 5RL7 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z364321922 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | VVD 5-(acetylamino)-2-fluorobenzoic acid × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.89 Å R-free 0.269 |
| 5RL7 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z364321922 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | VVD 5-(acetylamino)-2-fluorobenzoic acid × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.89 Å R-free 0.269 |
| 5RL8 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53825177 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | VVG N-(2-fluorophenyl)ethanesulfonamide × 2 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.21 Å R-free 0.270 |
| 5RL8 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53825177 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.21 Å R-free 0.270 |
| 5RL9 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1703168683 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.79 Å R-free 0.231 |
| 5RL9 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1703168683 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 UR7 1-(3-fluoro-4-methylphenyl)methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.79 Å R-free 0.231 |
| 5RLB PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z216450634 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | VVJ N-cycloheptyl-N-methylmethanesulfonamide × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.98 Å R-free 0.262 |
| 5RLB PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z216450634 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.98 Å R-free 0.262 |
| 5RLC PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z56923284 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.92 Å R-free 0.252 |
| 5RLC PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z56923284 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 VVM 4-amino-N-phenylbenzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.92 Å R-free 0.252 |
| 5RLD PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z19735981 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.23 Å R-free 0.270 |
| 5RLD PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z19735981 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 VVY 2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.23 Å R-free 0.270 |
| 5RLE PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1429867185 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.27 Å R-free 0.262 |
| 5RLE PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1429867185 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 VVP 4-methoxy-1H-indole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.27 Å R-free 0.262 |
| 5RLF PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z235341991 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | NY7 N-(2-methoxy-5-methylphenyl)glycinamide × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.23 Å R-free 0.254 |
| 5RLF PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z235341991 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.23 Å R-free 0.254 |
| 5RLG PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z19739650 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | VW1 (2S)-2-(4-cyanophenoxy)propanamide × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.96 Å R-free 0.286 |
| 5RLG PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z19739650 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.96 Å R-free 0.286 |
| 5RLH PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2856434778 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.38 Å R-free 0.251 |
| 5RLH PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2856434778 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 K2P 2-(trifluoromethoxy)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.38 Å R-free 0.251 |
| 5RLI PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z45617795 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | JFM N-(2-phenylethyl)methanesulfonamide × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.26 Å R-free 0.268 |
| 5RLI PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z45617795 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | JFM N-(2-phenylethyl)methanesulfonamide × 2 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.26 Å R-free 0.268 |
| 5RLJ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1407673036 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.88 Å R-free 0.228 |
| 5RLJ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1407673036 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 VW4 (2S)-2-phenylpropane-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.88 Å R-free 0.228 |
| 5RLK PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1509882419 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.96 Å R-free 0.240 |
| 5RLK PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1509882419 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 NYV 1-(propan-2-yl)-1H-imidazole-4-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.96 Å R-free 0.240 |
| 5RLL PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z425387594 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.08 Å R-free 0.267 |
| 5RLL PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z425387594 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 H04 1-(2-ethoxyphenyl)piperazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.08 Å R-free 0.267 |
| 5RLM PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1650168321 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.86 Å R-free 0.237 |
| 5RLM PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1650168321 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 VW7 N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.86 Å R-free 0.237 |
| 5RLN PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z364328788 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | NZG 3-(acetylamino)-4-fluorobenzoic acid × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.15 Å R-free 0.258 |
| 5RLN PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z364328788 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.15 Å R-free 0.258 |
| 5RLO PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1454310449 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.10 Å R-free 0.243 |
| 5RLO PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1454310449 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 UQS N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.10 Å R-free 0.243 |
| 5RLP PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z166605480 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.56 Å R-free 0.253 |
| 5RLP PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z166605480 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 VWA (1S)-1-(4-fluorophenyl)-N-methylethan-1-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.56 Å R-free 0.253 |
| 5RLQ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z285782452 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | UVA N-methyl-2-(methylsulfonyl)aniline × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.23 Å R-free 0.254 |
| 5RLQ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z285782452 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.23 Å R-free 0.254 |
| 5RLR PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z822382694 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.32 Å R-free 0.283 |
| 5RLR PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z822382694 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 VWD (1R)-2-(methylsulfonyl)-1-phenylethan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.32 Å R-free 0.283 |
| 5RLS PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z59181945 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | VWG N-hydroxyquinoline-2-carboxamide × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.28 Å R-free 0.254 |
| 5RLS PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z59181945 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.28 Å R-free 0.254 |
| 5RLT PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53116498 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.43 Å R-free 0.264 |
| 5RLT PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53116498 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 UVJ 3-(2-methyl-1H-benzimidazol-1-yl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.43 Å R-free 0.264 |
| 5RLU PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z744754722 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | JG4 2-(thiophen-2-yl)-1H-imidazole × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.35 Å R-free 0.273 |
| 5RLU PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z744754722 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | JG4 2-(thiophen-2-yl)-1H-imidazole × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.35 Å R-free 0.273 |
| 5RLV PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2467208649 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | VWJ N-(propan-2-yl)-1H-benzimidazol-2-amine × 2 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.21 Å R-free 0.260 |
| 5RLV PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2467208649 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | VWJ N-(propan-2-yl)-1H-benzimidazol-2-amine × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.21 Å R-free 0.260 |
| 5RLW PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z45705015 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | S9S ~{N}-[2-(4-fluorophenyl)ethyl]methanesulfonamide × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.97 Å R-free 0.237 |
| 5RLW PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z45705015 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | S9S ~{N}-[2-(4-fluorophenyl)ethyl]methanesulfonamide × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.97 Å R-free 0.237 |
| 5RLY PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2027049478 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | K34 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.43 Å R-free 0.261 |
| 5RLY PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2027049478 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | K34 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole × 2 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.43 Å R-free 0.261 |
| 5RLZ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2293643386 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | VWM (3R)-1-acetyl-3-hydroxypiperidine-3-carboxylic acid × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.97 Å R-free 0.273 |
| 5RLZ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2293643386 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.97 Å R-free 0.273 |
| 5RM0 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1492796719 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.91 Å R-free 0.238 |
| 5RM0 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1492796719 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 S7G ~{N}-[(3~{R})-1,2,3,4-tetrahydroquinolin-3-yl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.91 Å R-free 0.238 |
| 5RM1 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z426041412 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.90 Å R-free 0.234 |
| 5RM1 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z426041412 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 RY4 N-[4-(aminomethyl)phenyl]methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.90 Å R-free 0.234 |
| 5RM2 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1741964527 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.82 Å R-free 0.273 |
| 5RM2 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1741964527 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 UXG 1-(diphenylmethyl)azetidin-3-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.82 Å R-free 0.273 |
| 5RM3 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1745658474 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | S7J 2-(trifluoromethyl)pyrimidine-5-carboxamide × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.09 Å R-free 0.274 |
| 5RM3 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1745658474 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.09 Å R-free 0.274 |
| 5RM4 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1639162606 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.96 Å R-free 0.253 |
| 5RM4 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1639162606 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 PK4 2-fluoro-N,3-dimethylbenzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.96 Å R-free 0.253 |
| 5RM5 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z373768900 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.06 Å R-free 0.262 |
| 5RM5 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z373768900 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 NUA N-(1-ethyl-1H-pyrazol-4-yl)cyclobutanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.06 Å R-free 0.262 |
| 5RM6 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z396380540 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.13 Å R-free 0.251 |
| 5RM6 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z396380540 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 HR5 ~{N}-(cyclobutylmethyl)-1,5-dimethyl-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.13 Å R-free 0.251 |
| 5RM7 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z69118333 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.84 Å R-free 0.269 |
| 5RM7 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z69118333 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 N0E ~{N}-(4-hydroxyphenyl)-3-phenyl-propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.84 Å R-free 0.269 |
| 5RM8 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1614545742 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | GQJ methyl (2~{S},4~{R})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.14 Å R-free 0.248 |
| 5RM8 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1614545742 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.14 Å R-free 0.248 |
| 5RM9 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2856434942 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.08 Å R-free 0.254 |
| 5RM9 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2856434942 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 EJQ ~{N}-(4-fluorophenyl)-2-pyrrolidin-1-yl-ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.08 Å R-free 0.254 |
| 5RMA PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z321318226 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.89 Å R-free 0.236 |
| 5RMA PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z321318226 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 JHJ N-(4-methoxyphenyl)-N'-pyridin-4-ylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.89 Å R-free 0.236 |
| 5RMB PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2856434920 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | VWV ethyl (1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.21 Å R-free 0.249 |
| 5RMB PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2856434920 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.21 Å R-free 0.249 |
| 5RMC PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z24758179 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.15 Å R-free 0.258 |
| 5RMC PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z24758179 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 6SU methyl 3-(methylsulfonylamino)benzoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.15 Å R-free 0.258 |
| 5RMD PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z57614330 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | VWY N-ethyl-4-[(methylsulfonyl)amino]benzamide × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.92 Å R-free 0.261 |
| 5RMD PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z57614330 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | VWY N-ethyl-4-[(methylsulfonyl)amino]benzamide × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.92 Å R-free 0.261 |
| 5RME PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z26333434 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | RYM 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.23 Å R-free 0.284 |
| 5RME PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z26333434 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.23 Å R-free 0.284 |
| 5RMF PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z54226006 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | NX7 (2,6-difluorophenyl)(pyrrolidin-1-yl)methanone × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.23 Å R-free 0.270 |
| 5RMF PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z54226006 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.23 Å R-free 0.270 |
| 5RMG PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z285675722 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.12 Å R-free 0.256 |
| 5RMG PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z285675722 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 MUK 4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.12 Å R-free 0.256 |
| 5RMH PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1101755952 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | VX4 [(4S)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.02 Å R-free 0.243 |
| 5RMH PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1101755952 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.02 Å R-free 0.243 |
| 5RMI PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53860899 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | STV ~{N}-(1,3-benzodioxol-5-ylmethyl)ethanesulfonamide × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.12 Å R-free 0.251 |
| 5RMI PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53860899 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.12 Å R-free 0.251 |
| 5RMJ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z68299550 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | JOV 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.10 Å R-free 0.296 |
| 5RMJ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z68299550 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.10 Å R-free 0.296 |
| 5RMK PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1273312153 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.08 Å R-free 0.274 |
| 5RMK PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1273312153 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 O2A N-methyl-1H-indole-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.08 Å R-free 0.274 |
| 5RML PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z85956652 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.43 Å R-free 0.288 |
| 5RML PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z85956652 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 VXD N-(3-chloro-2-methylphenyl)glycinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.43 Å R-free 0.288 |
| 5RMM PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with POB0066 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.20 Å R-free 0.281 |
| 5RMM PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with POB0066 Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 VXG (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.20 Å R-free 0.281 |
| 5ROB PanDDA analysis group deposition of ground-state model of SARS-CoV-2 helicase Deposited 2020-09-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.87 Å R-free 0.254 |
| 5ROB PanDDA analysis group deposition of ground-state model of SARS-CoV-2 helicase Deposited 2020-09-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 1.87 Å R-free 0.254 |
| 5RS7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000034618676 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W4Y 1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.190 |
| 5RS7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000034618676 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.190 |
| 5RS8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000001601 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | H35 N-(FURAN-2-YLMETHYL)-7H-PURIN-6-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.179 |
| 5RS8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000001601 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.179 |
| 5RS9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000007636250 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W4V 6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.178 |
| 5RS9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000007636250 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.178 |
| 5RSB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001674697 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W4S 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.184 |
| 5RSB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001674697 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.184 |
| 5RSC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003888754 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W5S 7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.201 |
| 5RSC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003888754 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.201 |
| 5RSD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000331945 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 1LQ quinazolin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.189 |
| 5RSD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000331945 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.189 |
| 5RSE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000336438345 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W5P 4-[(3R)-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.208 |
| 5RSE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000336438345 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.208 |
| 5RSF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000026180281 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W5M 9-methyl-9H-purine-2,6-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 5RSF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000026180281 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 5RSG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000263392672 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W5J N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.183 |
| 5RSG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000263392672 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.183 |
| 5RSH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000274438208 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W5G 4-(5-azaspiro[2.5]octan-5-yl)-7H-pyrrolo[2,3-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.179 |
| 5RSH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000274438208 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.179 |
| 5RSI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000374420934 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W5D 4-(1,4-oxazonan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.217 |
| 5RSI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000374420934 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.217 |
| 5RSJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000089254160_N3 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W5A 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3H-purin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.193 |
| 5RSJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000089254160_N3 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.193 |
| 5RSK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000901381520_N3 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W57 3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.164 |
| 5RSK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000901381520_N3 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.164 |
| 5RSL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000365052868 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W51 6-[(1s,4s)-2-azabicyclo[2.2.2]octan-2-yl]-5-chloropyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.189 |
| 5RSL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000365052868 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.189 |
| 5RSM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000001099 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 4SO 4-sulfamoylbenzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.185 |
| 5RSM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000001099 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.185 |
| 5RSN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000064576 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 51X (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.181 |
| 5RSN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000064576 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.181 |
| 5RSO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000000226 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TYZ PARA ACETAMIDO BENZOIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.187 |
| 5RSO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000000226 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.187 |
| 5RSP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002560357 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | LSA 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.172 |
| 5RSP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002560357 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.172 |
| 5RSQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158490 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | MOK 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.170 |
| 5RSQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158490 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.170 |
| 5RSR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158650 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | XIY 2-HYDROXYMETHYL-BENZOIMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.191 |
| 5RSR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158650 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.191 |
| 5RSS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006691828 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | NC3 N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.167 |
| 5RSS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006691828 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.167 |
| 5RST PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332673 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 5HN 5-hydroxypyridine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.169 |
| 5RST PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332673 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.169 |
| 5RSU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000002055 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | OHB salicylamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 5RSU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000002055 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 5RSV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000340465 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 4MB 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.179 |
| 5RSV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000340465 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.179 |
| 5RSW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000337835 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 6FZ 2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.177 |
| 5RSW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000337835 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.177 |
| 5RSX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388262 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | YTX 2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.176 |
| 5RSX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388262 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.176 |
| 5RSY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004787230 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 3R6 2-hydroxy-5-(methylsulfanyl)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.192 |
| 5RSY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004787230 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.192 |
| 5RSZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004218283 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | ZZA 1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.182 |
| 5RSZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004218283 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.182 |
| 5RT0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002582714 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 4BL 6-methyl-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.157 |
| 5RT0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002582714 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.157 |
| 5RT1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039810 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 3A9 2,3-dihydro-1-benzofuran-5-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 5RT1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039810 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 5RT2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008652361 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 5OF 2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.174 |
| 5RT2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008652361 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.174 |
| 5RT3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000039281982 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 2FX 1-benzothiophen-2-ylacetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.219 |
| 5RT3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000039281982 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.219 |
| 5RT4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000051581 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 4BX 3-(1H-benzimidazol-2-yl)propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.175 |
| 5RT4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000051581 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.175 |
| 5RT5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000058111 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 07L 7-hydroxy-2H-chromen-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 5RT5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000058111 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 5RT6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000156509 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 05R 2-(3,4-dichlorophenyl)ethanoic acid × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.182 |
| 5RT6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000156509 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.182 |
| 5RT7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000015442276 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | GVH 1H-PYRROLO[2,3-B]PYRIDINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 5RT7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000015442276 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 5RT8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161908 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | HLR 1,2-benzoxazol-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.160 |
| 5RT8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161908 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.160 |
| 5RT9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388280 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 54G 2-hydroxy-5-methylbenzoic acid × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.185 |
| 5RT9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388280 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.185 |
| 5RTA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332540 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | Q6T 1,3-benzodioxole-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 5RTA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332540 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 5RTB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006534965 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 3XH 3-Hydroxyhippuric acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.186 |
| 5RTB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006534965 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.186 |
| 5RTC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006490906 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | EVE 1H-benzimidazole-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.06 Å R-free 0.201 |
| 5RTC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006490906 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.06 Å R-free 0.201 |
| 5RTD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157108 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | MHW 3-HYDROXYPICOLINIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.178 |
| 5RTD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157108 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.178 |
| 5RTE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013283576 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 4FL 4-(1H-imidazol-2-yl)pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.193 |
| 5RTE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013283576 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.193 |
| 5RTF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002047514 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.166 |
| 5RTF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002047514 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | ISN ISATIN × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.166 |
| 5RTG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000395673 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 3HP 3-HYDROXYPHENYLACETATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.180 |
| 5RTG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000395673 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.180 |
| 5RTH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000156863 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 3BZ 3-chlorobenzoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 5RTH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000156863 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 5RTI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004219237 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 6U6 3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.185 |
| 5RTI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004219237 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.185 |
| 5RTJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332752 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | PHB P-HYDROXYBENZOIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.176 |
| 5RTJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332752 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.176 |
| 5RTK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000164504 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | BZX 1,3-benzodioxol-5-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.164 |
| 5RTK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000164504 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.164 |
| 5RTL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388056 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 4J8 4-methylbenzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 5RTL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388056 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 5RTM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000002005 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | PZA PYRAZINE-2-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.168 |
| 5RTM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000002005 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.168 |
| 5RTN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013514509 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | AQO 2-AMINOQUINAZOLIN-4(3H)-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.174 |
| 5RTN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013514509 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.174 |
| 5RTO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388302 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 5RTO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388302 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | 4PN 4-PIPERIDINO-PIPERIDINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 5RTP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001679336 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | AOT 2-oxidanylidene-2-phenylazanyl-ethanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.168 |
| 5RTP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001679336 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.168 |
| 5RTQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019015078 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 4JO 5-bromo-6-methylpyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 5RTQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019015078 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 5RTR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000018169763 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | SHA SALICYLHYDROXAMIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.168 |
| 5RTR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000018169763 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.168 |
| 5RTS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000159004 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 0LO 5-phenylpyridine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 5RTS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000159004 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 5RTT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000873830 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | NMI 3-(1-methyl-1H-indol-3-yl)propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.182 |
| 5RTT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000873830 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.182 |
| 5RTU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000159056 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 1FF 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 5RTU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000159056 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 5RTV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001698894 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | PF0 3-hydroxy-2-methylbenzoic acid × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 5RTV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001698894 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 5RTW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000164777 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | OHP (2-HYDROXYPHENYL)ACETIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.175 |
| 5RTW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000164777 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.175 |
| 5RTX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000090873 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 6OT 3,5-dichlorobenzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.161 |
| 5RTX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000090873 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.161 |
| 5RTY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157088 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | HBD 4-HYDROXYBENZAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.181 |
| 5RTY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157088 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.181 |
| 5RTZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000404062 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | FHB 3-FLUORO-4-HYDROXYBENZOIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.178 |
| 5RTZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000404062 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.178 |
| 5RU0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388514 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 2CL (2,6-DICHLOROPHENYL)ACETIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.166 |
| 5RU0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388514 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | 2CL (2,6-DICHLOROPHENYL)ACETIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.166 |
| 5RU1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000034687 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DFA DIPHENYLACETIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.180 |
| 5RU1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000034687 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.180 |
| 5RU2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000331715 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 06Y 2-phenoxyethanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.194 |
| 5RU2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000331715 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.194 |
| 5RU3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161696 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.160 |
| 5RU3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161696 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | 8H8 2-fluoro-4-hydroxybenzonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.160 |
| 5RU4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001688638 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 6V9 2-methyl-1,3-thiazole-5-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.168 |
| 5RU4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001688638 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.168 |
| 5RU5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000098208711 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | BXW 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 5RU5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000098208711 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 5RU6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001442764 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 5RU6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001442764 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | 2UP naphthalene-2-carboximidamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 5RU7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003591110 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | PYD 2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.162 |
| 5RU7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003591110 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.162 |
| 5RU8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000154817 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 1SQ ISOQUINOLIN-1-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.156 |
| 5RU8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000154817 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.156 |
| 5RU9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000165882 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 4SV 3-AMINOPYRIDINE-4-CARBOXYLIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.189 |
| 5RU9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000165882 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.189 |
| 5RUA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000033986325 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 3EU (3,5-dichlorophenyl)acetic acid × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.174 |
| 5RUA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000033986325 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.174 |
| 5RUC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000005878 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | NCA NICOTINAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.170 |
| 5RUC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000005878 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.170 |
| 5RUD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008615114 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 2D0 4-chloro-1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.171 |
| 5RUD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008615114 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.171 |
| 5RUE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000000922 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | BHA 2-HYDROXY-4-AMINOBENZOIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.183 |
| 5RUE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000000922 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.183 |
| 5RUF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016989831 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 54T 6-chloro-1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.167 |
| 5RUF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016989831 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.167 |
| 5RUG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000038389 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | NOA NAPHTHYLOXYACETIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.189 |
| 5RUG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000038389 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.189 |
| 5RUH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000123600 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | KNL (2,6-dichlorophenoxy)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 5RUH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000123600 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 5RUI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332651 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 4YS isoquinolin-1(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.166 |
| 5RUI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332651 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.166 |
| 5RUJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000404314 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 2SX (5-bromo-1H-indol-3-yl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.185 |
| 5RUJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000404314 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.185 |
| 5RUK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161692 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | NVU 2-(1,2-benzoxazol-3-yl)ethanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.183 |
| 5RUK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161692 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.183 |
| 5RUL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000163774 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 5ZE 4,6-dimethylpyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 5RUL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000163774 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.172 |
| 5RUM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008861082 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 52F 3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.176 |
| 5RUM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008861082 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.176 |
| 5RUN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000194295 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | EXB 3-(1H-benzimidazol-1-yl)propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.171 |
| 5RUN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000194295 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.171 |
| 5RUO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001683100 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W6A 4-chloro-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.179 |
| 5RUO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001683100 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.179 |
| 5RUP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004976927 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 04R [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.174 |
| 5RUP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004976927 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.174 |
| 5RUQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000032199226 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W6D 1H-indole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 5RUQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000032199226 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 5RUR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000017744334 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | FBB 6-fluoro-1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.168 |
| 5RUR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000017744334 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.168 |
| 5RUS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388081 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | HSM HISTAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.161 |
| 5RUS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388081 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.161 |
| 5RUT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161958 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | APG ATROLACTIC ACID (2-PHENYL-LACTIC ACID) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.178 |
| 5RUT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161958 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.178 |
| 5RUU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000438614 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W6G N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.191 |
| 5RUU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000438614 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.191 |
| 5RUV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019015194 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 5RUV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019015194 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | W6J 1-(pyridin-2-yl)-1,4-diazepane × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 5RUW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000045014941 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W6M 3-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.171 |
| 5RUW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000045014941 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.171 |
| 5RUX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002020050 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W6P 1,3-dihydro-2H-indol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 5RUX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002020050 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 5RUY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013517187 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | XAN XANTHINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.189 |
| 5RUY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013517187 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.189 |
| 5RUZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019685960 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W6S 4-(1H-pyrazol-3-yl)piperidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.167 |
| 5RUZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019685960 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.167 |
| 5RV0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039994 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W6V N-(1,3-thiazol-2-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 5RV0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039994 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 5RV1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000251609 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.180 |
| 5RV1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000251609 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.180 |
| 5RV2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000311783 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W7S N-benzylpyrazine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.197 |
| 5RV2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000311783 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.197 |
| 5RV3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000057162 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | MYI (5-methoxy-1H-indol-3-yl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.190 |
| 5RV3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000057162 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.190 |
| 5RV4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039224 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 4FS quinolin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.176 |
| 5RV4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039224 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.176 |
| 5RV5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008578948 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | JG8 BENZOFURO[3,2-D]PYRIMIDIN-4(3H)-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.182 |
| 5RV5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008578948 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.182 |
| 5RV6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158540 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 0HN 1,3-benzodioxole-5-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.160 |
| 5RV6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158540 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.160 |
| 5RV7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003954002 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | JNZ 1H-indazol-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.160 |
| 5RV7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003954002 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.160 |
| 5RV8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039575 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 8EJ 6-methylpyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.177 |
| 5RV8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039575 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.177 |
| 5RV9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388150 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | EKZ 4-tert-butylbenzene-1,2-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.182 |
| 5RV9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388150 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | EKZ 4-tert-butylbenzene-1,2-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.182 |
| 5RVA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016343276 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | HQD 3-HYDROXY-2-METHYLQUINOLIN-4(1H)-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 5RVA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016343276 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 5RVB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000014419577 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | 7PD 2-aminopteridine-4,7(3H,8H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.164 |
| 5RVB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000014419577 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.164 |
| 5RVC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000933940912 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W7V (1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.156 |
| 5RVC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000933940912 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.156 |
| 5RVD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000263980802 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W7Y 4-[(2R)-2-cyclobutylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.198 |
| 5RVD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000263980802 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.198 |
| 5RVE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000736709772 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W8A {[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.170 |
| 5RVE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000736709772 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.170 |
| 5RVF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000082473428_N3 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W8D 3-{[(2R)-oxolan-2-yl]methyl}-3H-purin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 5RVF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000082473428_N3 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 5RVG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000400552187_N3 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | W8J 3-{3-[(3S)-oxolan-3-yl]propyl}-3H-purin-6-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.179 |
| 5RVG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000400552187_N3 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.179 |
| 5RVH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000265642 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | Q3C quinoline-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.184 |
| 5RVH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000265642 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.184 |
| 5RVI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000084843283 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | CLW CHLORZOXAZONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.94 Å R-free 0.181 |
| 5RVI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000084843283 Deposited 2020-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | CLW CHLORZOXAZONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.94 Å R-free 0.181 |
| 5RVJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001612349 Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | 4JQ 6-amino-2H-chromen-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000
|
Resolution 1.20 Å R-free 0.158 |
| 5RVK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002977810 Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | 2AK 7-bromo-5-methyl-1H-indole-2,3-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000
|
Resolution 1.46 Å R-free 0.195 |
| 5RVL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000149580 Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | BVF 4-METHYLPYRIDIN-2-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000
|
Resolution 1.36 Å R-free 0.195 |
| 5RVM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157088 Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | HBD 4-HYDROXYBENZAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000
|
Resolution 1.03 Å R-free 0.155 |
| 5RVN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332748 Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | ANN 4-METHOXYBENZOIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000
|
Resolution 1.26 Å R-free 0.187 |
| 5RVO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013514509 Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | AQO 2-AMINOQUINAZOLIN-4(3H)-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000
|
Resolution 1.52 Å R-free 0.212 |
| 5RVP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000154817 Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | 1SQ ISOQUINOLIN-1-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000
|
Resolution 1.04 Å R-free 0.142 |
| 5RVQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002508153 Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | 4BY 5-methyl-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000
|
Resolution 1.08 Å R-free 0.183 |
| 5RVR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016052862 Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | LZ1 1H-indazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000
|
Resolution 1.04 Å R-free 0.157 |
| 5RVS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000159004 Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | 0LO 5-phenylpyridine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000
|
Resolution 1.52 Å R-free 0.223 |
| 5RVT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002582714 Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | 4BL 6-methyl-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000
|
Resolution 1.26 Å R-free 0.170 |
| 5RVU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002506130 Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | 6P3 6-phenylpyridine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000
|
Resolution 1.20 Å R-free 0.188 |
| 5RVV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000020269197 Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | WB1 6-methyl-1H-indole-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000
|
Resolution 1.42 Å R-free 0.215 |
| 5S18 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-321461 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | WOY 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.211 |
| 5S18 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-321461 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.211 |
| 5S1A PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-43406 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WPS 5-amino-3-methyl-1H-pyrazole-4-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.211 |
| 5S1A PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-43406 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | WPS 5-amino-3-methyl-1H-pyrazole-4-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.211 |
| 5S1C PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z3034471507 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WPV 1-(5-bromopyridin-3-yl)methanamine × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.17 Å R-free 0.202 |
| 5S1C PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z3034471507 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.17 Å R-free 0.202 |
| 5S1E PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with AB-601_30915014 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WPY N-(1,3-thiazol-2-yl)acetamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.17 Å R-free 0.215 |
| 5S1E PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with AB-601_30915014 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.17 Å R-free 0.215 |
| 5S1G PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-108952 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WQ1 (4-methylpyridin-3-yl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.11 Å R-free 0.197 |
| 5S1G PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-108952 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.11 Å R-free 0.197 |
| 5S1I PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-301084 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WQ4 5-amino-2-methyl-1,3-oxazole-4-carbonitrile × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.07 Å R-free 0.194 |
| 5S1I PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-301084 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.07 Å R-free 0.194 |
| 5S1K PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-105873 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WQ7 1-(2-aminoethyl)pyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.205 |
| 5S1K PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-105873 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.205 |
| 5S1M PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STK497968 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DE5 2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.18 Å R-free 0.204 |
| 5S1M PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STK497968 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.18 Å R-free 0.204 |
| 5S1O PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STL414928 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WQA 2H-pyrazolo[3,4-b]pyridin-5-amine × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.209 |
| 5S1O PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STL414928 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.209 |
| 5S1Q PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-17035 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WQG quinazolin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.210 |
| 5S1Q PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-17035 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.210 |
| 5S1S PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1613477500 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WQJ 7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.16 Å R-free 0.202 |
| 5S1S PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1613477500 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.16 Å R-free 0.202 |
| 5S1U PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-52144 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WQM (3S)-N-methyl-6-oxo-3,6-dihydropyridine-3-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.197 |
| 5S1U PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-52144 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.197 |
| 5S1W PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z838838708 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WQV N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.14 Å R-free 0.204 |
| 5S1W PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z838838708 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.14 Å R-free 0.204 |
| 5S1Y PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STK346965 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WQY 1-(quinolin-3-yl)methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.200 |
| 5S1Y PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STK346965 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.200 |
| 5S20 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with PB1827975385 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WRD (5R)-5-amino-5,6,7,8-tetrahydronaphthalen-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.04 Å R-free 0.196 |
| 5S20 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with PB1827975385 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.04 Å R-free 0.196 |
| 5S22 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z145120524 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WRJ 2H-1-benzopyran-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.18 Å R-free 0.218 |
| 5S22 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z145120524 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.18 Å R-free 0.218 |
| 5S24 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-697611 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WRM 2-(1H-benzimidazol-1-yl)-N-methylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.14 Å R-free 0.222 |
| 5S24 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-697611 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.14 Å R-free 0.222 |
| 5S26 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z605596346 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | L46 4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.12 Å R-free 0.208 |
| 5S26 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z605596346 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.12 Å R-free 0.208 |
| 5S27 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1262398530 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.217 |
| 5S27 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1262398530 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | WSM 4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.217 |
| 5S28 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z409974522 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WRV N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.215 |
| 5S28 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z409974522 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.215 |
| 5S29 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z199959602 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WRY 7-fluoro-N,2-dimethylquinoline-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.30 Å R-free 0.222 |
| 5S29 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z199959602 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.30 Å R-free 0.222 |
| 5S2A PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1263529624 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WS4 N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.211 |
| 5S2A PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1263529624 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.211 |
| 5S2B PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z373769142 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WSG N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.11 Å R-free 0.208 |
| 5S2B PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z373769142 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.11 Å R-free 0.208 |
| 5S2C PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z45612755 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WSJ N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.207 |
| 5S2C PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z45612755 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.207 |
| 5S2D PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z369936976 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.193 |
| 5S2D PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z369936976 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | U0P N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.193 |
| 5S2E PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1152242726 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | VZM N-(6-methoxypyridin-3-yl)-N'-thiophen-2-ylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.12 Å R-free 0.209 |
| 5S2E PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1152242726 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.12 Å R-free 0.209 |
| 5S2F PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z44592329 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | K0G N-phenyl-N'-pyridin-3-ylurea × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.215 |
| 5S2F PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z44592329 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.215 |
| 5S2G PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z321318226 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | JHJ N-(4-methoxyphenyl)-N'-pyridin-4-ylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.212 |
| 5S2G PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z321318226 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.212 |
| 5S2H PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434920 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.07 Å R-free 0.206 |
| 5S2H PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434920 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | VWV ethyl (1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.07 Å R-free 0.206 |
| 5S2I PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57299529 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.208 |
| 5S2I PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57299529 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | LUY ~{N}-(2-phenylethyl)-1~{H}-benzimidazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.208 |
| 5S2J PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z509756472 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.11 Å R-free 0.205 |
| 5S2J PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z509756472 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | JGG N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.11 Å R-free 0.205 |
| 5S2K PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z445856640 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | VZP N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.10 Å R-free 0.193 |
| 5S2K PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z445856640 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.10 Å R-free 0.193 |
| 5S2L PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2234920345 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | VZS N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.198 |
| 5S2L PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2234920345 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | VZS N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.198 |
| 5S2M PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z56827661 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | VZY N-(3-methylbenzene-1-carbonyl)glycine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.14 Å R-free 0.197 |
| 5S2M PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z56827661 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.14 Å R-free 0.197 |
| 5S2N PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1787627869 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | GWY 5-chloranyl-~{N}-methyl-~{N}-[[(3~{S})-oxolan-3-yl]methyl]pyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.204 |
| 5S2N PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1787627869 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.204 |
| 5S2O PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z645232558 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | NXS [1-(pyrimidin-2-yl)piperidin-4-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.195 |
| 5S2O PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z645232558 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.195 |
| 5S2P PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z927746322 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W04 N~2~-methyl-N-(4-methylpyridin-2-yl)glycinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.03 Å R-free 0.192 |
| 5S2P PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z927746322 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.03 Å R-free 0.192 |
| 5S2Q PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781952 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W0A N-[(1H-benzimidazol-2-yl)methyl]butanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.28 Å R-free 0.195 |
| 5S2Q PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781952 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.28 Å R-free 0.195 |
| 5S2R PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57292369 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | K41 2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.202 |
| 5S2R PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57292369 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.202 |
| 5S2S PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434894 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | GWV ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.10 Å R-free 0.194 |
| 5S2S PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434894 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.10 Å R-free 0.194 |
| 5S2T PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781964 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W0D N-[(1H-benzimidazol-2-yl)methyl]furan-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.11 Å R-free 0.213 |
| 5S2T PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781964 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.11 Å R-free 0.213 |
| 5S2U PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z85956652 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.03 Å R-free 0.193 |
| 5S2U PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z85956652 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | VXD N-(3-chloro-2-methylphenyl)glycinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.03 Å R-free 0.193 |
| 5S2V PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1186029914 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.196 |
| 5S2V PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1186029914 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W0G (3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.196 |
| 5S2W PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1407672867 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | GWP 2-cyclopropyl-1~{H}-imidazole-4-carboxamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.201 |
| 5S2W PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1407672867 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.201 |
| 5S2X PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1139246057 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.193 |
| 5S2X PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1139246057 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W0J (3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.193 |
| 5S2Y PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z19727416 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.05 Å R-free 0.203 |
| 5S2Y PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z19727416 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W0M (2R)-2-(4-chlorophenoxy)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.05 Å R-free 0.203 |
| 5S2Z PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z126932614 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | T6J 2-[(methylsulfonyl)methyl]-1H-benzimidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.07 Å R-free 0.201 |
| 5S2Z PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z126932614 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.07 Å R-free 0.201 |
| 5S30 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z65532537 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W0P (2R)-2-(2-fluorophenoxy)propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.207 |
| 5S30 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z65532537 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.207 |
| 5S31 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741959530 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.15 Å R-free 0.222 |
| 5S31 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741959530 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W0S 1-(3,4,5-trimethoxyphenyl)methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.15 Å R-free 0.222 |
| 5S32 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781943 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W0V N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.17 Å R-free 0.236 |
| 5S32 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781943 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.17 Å R-free 0.236 |
| 5S33 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z906021418 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | K2G 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.206 |
| 5S33 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z906021418 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.206 |
| 5S34 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434941 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | GOV (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.194 |
| 5S34 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434941 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.194 |
| 5S35 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z68404778 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | B1A ~{N}-(4-phenylazanylphenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.10 Å R-free 0.213 |
| 5S35 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z68404778 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.10 Å R-free 0.213 |
| 5S36 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434938 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | 7ZC 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.209 |
| 5S36 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434938 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | 7ZC 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.209 |
| 5S37 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1954800564 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | NZ1 5-methoxy-1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.22 Å R-free 0.205 |
| 5S37 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1954800564 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.22 Å R-free 0.205 |
| 5S38 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1745658474 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | S7J 2-(trifluoromethyl)pyrimidine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.07 Å R-free 0.203 |
| 5S38 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1745658474 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.07 Å R-free 0.203 |
| 5S39 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z165170770 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W0Y N-methyl-4-sulfamoylbenzamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.16 Å R-free 0.206 |
| 5S39 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z165170770 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.16 Å R-free 0.206 |
| 5S3A PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1562205518 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W17 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.18 Å R-free 0.209 |
| 5S3A PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1562205518 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.18 Å R-free 0.209 |
| 5S3B PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741966151 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W1A N-[(piperidin-4-yl)methyl]methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.193 |
| 5S3B PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741966151 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.193 |
| 5S3C PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434937 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W1D (4-acetylphenoxy)acetic acid × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.227 |
| 5S3C PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434937 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.227 |
| 5S3D PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z30820160 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | JFP N-(4-methyl-1,3-thiazol-2-yl)propanamide × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.213 |
| 5S3D PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z30820160 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.213 |
| 5S3E PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z274553586 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | WSY 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.05 Å R-free 0.207 |
| 5S3E PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z274553586 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.05 Å R-free 0.207 |
| 5S3F PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57446103 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W1J N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.16 Å R-free 0.194 |
| 5S3F PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57446103 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.16 Å R-free 0.194 |
| 5S3G PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z384468096 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | JHS N-[(4-phenyloxan-4-yl)methyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.14 Å R-free 0.197 |
| 5S3G PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z384468096 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.14 Å R-free 0.197 |
| 5S3H PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434892 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W1M 3-[(1-methyl-1H-pyrazole-3-carbonyl)amino]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.210 |
| 5S3H PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434892 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.210 |
| 5S3I PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z50145861 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.17 Å R-free 0.201 |
| 5S3I PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z50145861 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W1P 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.17 Å R-free 0.201 |
| 5S3J PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1324853681 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W1S (8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.197 |
| 5S3J PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1324853681 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.197 |
| 5S3K PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z219104216 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | RZS 6-(ethylamino)pyridine-3-carbonitrile × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.17 Å R-free 0.196 |
| 5S3K PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z219104216 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.17 Å R-free 0.196 |
| 5S3L PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z54628578 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | JH4 N-methylpyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.196 |
| 5S3L PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z54628578 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.196 |
| 5S3M PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z45656995 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | S2S 4-(methylsulfonylamino)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.26 Å R-free 0.207 |
| 5S3M PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z45656995 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.26 Å R-free 0.207 |
| 5S3N PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z287484230 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W1V 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.200 |
| 5S3N PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z287484230 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.200 |
| 5S3O PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z102768020 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W1Y N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.196 |
| 5S3O PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z102768020 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.196 |
| 5S3P PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1238477790 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W21 N-(cyclopentanecarbonyl)-L-alanine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.10 Å R-free 0.194 |
| 5S3P PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1238477790 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.10 Å R-free 0.194 |
| 5S3Q PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0013 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W2A (2R,3R)-2-methyl-1-(methylsulfonyl)piperidine-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.196 |
| 5S3Q PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0013 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W2A (2R,3R)-2-methyl-1-(methylsulfonyl)piperidine-3-carbonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.196 |
| 5S3R PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0014 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.04 Å R-free 0.201 |
| 5S3R PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0014 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W24 (2S,3S)-N,2-dimethyl-1-(methylsulfonyl)piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.04 Å R-free 0.201 |
| 5S3S PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0103 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W27 1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.04 Å R-free 0.209 |
| 5S3S PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0103 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.04 Å R-free 0.209 |
| 5S3T PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0128 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W2G (1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxylic acid × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.188 |
| 5S3T PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0128 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W2G (1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.188 |
| 5S3U PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0041 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W2J [(3R,5R)-5-methylpiperidin-3-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.193 |
| 5S3U PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0041 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.193 |
| 5S3V PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0120 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.12 Å R-free 0.195 |
| 5S3V PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0120 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W2M (2R)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.12 Å R-free 0.195 |
| 5S3W PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0135 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 0.99 Å R-free 0.186 |
| 5S3W PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0135 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W2S (3R,4R)-4-(2-methylphenyl)oxolane-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 0.99 Å R-free 0.186 |
| 5S3X PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0136 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W2V (3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.197 |
| 5S3X PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0136 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.197 |
| 5S3Y PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0012 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.11 Å R-free 0.198 |
| 5S3Y PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0012 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W2Y (2S,3S)-2-methyl-1-(methylsulfonyl)piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.11 Å R-free 0.198 |
| 5S3Z PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0140 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W34 (3R,4S)-4-(3-methoxyphenyl)oxan-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.31 Å R-free 0.186 |
| 5S3Z PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0140 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.31 Å R-free 0.186 |
| 5S40 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023824 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | HHQ 4-iodanyl-3~{H}-pyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.204 |
| 5S40 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023824 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.204 |
| 5S41 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023825 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | HGQ 4-bromanyl-1~{H}-pyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.213 |
| 5S41 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023825 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.213 |
| 5S42 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023833 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.195 |
| 5S42 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023833 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | HH8 4-bromanyl-1,8-naphthyridine × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.195 |
| 5S43 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024661 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.11 Å R-free 0.201 |
| 5S43 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024661 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | UUJ 5-bromo-2-hydroxybenzonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.11 Å R-free 0.201 |
| 5S44 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024890 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W3A (4-bromo-1H-pyrazol-1-yl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.201 |
| 5S44 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024890 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.201 |
| 5S45 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024773 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W3D (4-bromo-2-oxopyridin-1(2H)-yl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.16 Å R-free 0.208 |
| 5S45 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024773 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.16 Å R-free 0.208 |
| 5S46 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57131035 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | HYN imidazolidine-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.205 |
| 5S46 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57131035 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.205 |
| 5S47 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z940713508 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | BAQ pyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.197 |
| 5S47 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z940713508 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.09 Å R-free 0.197 |
| 5S48 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741982125 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | HRZ 1~{H}-pyridin-2-one × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.07 Å R-free 0.199 |
| 5S48 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741982125 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | HRZ 1~{H}-pyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.07 Å R-free 0.199 |
| 5S49 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z56866006 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | 3TR 3-AMINO-1,2,4-TRIAZOLE × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.03 Å R-free 0.197 |
| 5S49 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z56866006 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | 3TR 3-AMINO-1,2,4-TRIAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.03 Å R-free 0.197 |
| 5S4A PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z955123498 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | 4AP 4-AMINOPYRIDINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.192 |
| 5S4A PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z955123498 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | 4AP 4-AMINOPYRIDINE × 3 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.192 |
| 5S4B PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z3219959731 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W3G pyridazin-3(2H)-one × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.208 |
| 5S4B PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z3219959731 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.19 Å R-free 0.208 |
| 5S4C PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1954800348 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W3J 1,4,5,6-tetrahydropyrimidin-2-amine × 3 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.01 Å R-free 0.183 |
| 5S4C PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1954800348 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W3J 1,4,5,6-tetrahydropyrimidin-2-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.01 Å R-free 0.183 |
| 5S4D PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741982441 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | 2OP (2S)-2-HYDROXYPROPANOIC ACID × 1 LAC LACTIC ACID × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.22 Å R-free 0.206 |
| 5S4D PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741982441 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.22 Å R-free 0.206 |
| 5S4E PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2301685688 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 W3M 1H-imidazole-5-carbonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.07 Å R-free 0.196 |
| 5S4E PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2301685688 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W3M 1H-imidazole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.07 Å R-free 0.196 |
| 5S4F PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF003 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W3P 1,8-naphthyridine × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.213 |
| 5S4F PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF003 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.213 |
| 5S4G PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF005 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.17 Å R-free 0.224 |
| 5S4G PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF005 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.17 Å R-free 0.224 |
| 5S4H PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF048 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W3V 1-carbamoylpiperidine-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.18 Å R-free 0.223 |
| 5S4H PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF048 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.18 Å R-free 0.223 |
| 5S4I PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF051 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W3Y (5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.204 |
| 5S4I PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF051 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.13 Å R-free 0.204 |
| 5S4J PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF054 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W41 6-chlorotetrazolo[1,5-b]pyridazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.12 Å R-free 0.202 |
| 5S4J PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF054 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.12 Å R-free 0.202 |
| 5S4K PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with FMOOA000509a Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.209 |
| 5S4K PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with FMOOA000509a Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | W44 (2S,5R,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.08 Å R-free 0.209 |
| 5S6X PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z2889976755 Deposited 2020-11-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 WUG 1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.32 Å R-free 0.222 |
| 5S6Y PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z56900771 Deposited 2020-11-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 WUJ N-[(furan-2-yl)methyl]urea × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.32 Å R-free 0.254 |
| 5S6Z PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with PB2255187532 Deposited 2020-11-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 WUM 4-[(dimethylamino)methyl]-1,3-thiazol-2-amine × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.28 Å R-free 0.222 |
| 5S70 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-181428 Deposited 2020-11-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 WUS (5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.33 Å R-free 0.228 |
| 5S71 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with FUZS-5 Deposited 2020-11-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 WUV 5'-thiothymidine × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 1.94 Å R-free 0.215 |
| 5S72 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with BBL029427 Deposited 2020-11-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 WUY N-(2-aminoethyl)-N'-phenylurea × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.51 Å R-free 0.277 |
| 5S73 PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain Deposited 2020-11-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.223 |
| 5S73 PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain Deposited 2020-11-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 1.06 Å R-free 0.223 |
| 5S74 PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain Deposited 2020-11-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 0.96 Å R-free 0.185 |
| 5S74 PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain Deposited 2020-11-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 0.1；293.15 K；30% PEG 3K
|
Resolution 0.96 Å R-free 0.185 |
| 5SA4 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z239136710 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | K3A N-(5-methyl-1H-pyrazol-3-yl)acetamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.05 Å R-free 0.225 |
| 5SA5 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z1530301542 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 ZQA 4-ethyl-2-(1H-imidazol-5-yl)-1,3-thiazole × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.09 Å R-free 0.219 |
| 5SA6 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z2856434783 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | O3G N-benzyl-1-(4-fluorophenyl)methanamine × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.52 Å R-free 0.222 |
| 5SA7 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z1673618163 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | WL7 4-amino-N-(2-hydroxyethyl)-N-methylbenzene-1-sulfonamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.22 Å R-free 0.225 |
| 5SA8 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z68299550 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | JOV 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.30 Å R-free 0.222 |
| 5SA9 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z2697514548 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | GWG 1-methylindazole-3-carboxamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 1.92 Å R-free 0.223 |
| 5SAA PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z319891284 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 ZQD 3-[(2S)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.24 Å R-free 0.227 |
| 5SAB PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z31504642 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 WJD 2-methoxy-N-phenylacetamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.49 Å R-free 0.231 |
| 5SAC PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z59181945 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 VWG N-hydroxyquinoline-2-carboxamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.03 Å R-free 0.217 |
| 5SAD PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z425449682 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | EJW (3-phenyl-1,2-oxazol-5-yl)methylazanium × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 1.96 Å R-free 0.223 |
| 5SAE PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z3219959731 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 W3G pyridazin-3(2H)-one × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.12 Å R-free 0.223 |
| 5SAF PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-321461 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 WOY 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.11 Å R-free 0.222 |
| 5SAG PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-1605072 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | ZQG 3-(1H-imidazol-2-yl)propan-1-amine × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 1.88 Å R-free 0.230 |
| 5SAH PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-100112 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | ZQJ 2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.16 Å R-free 0.256 |
| 5SAI PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z1424343998 Deposited 2021-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | ZQM N-{2-[(propan-2-yl)sulfanyl]phenyl}urea × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.02 Å R-free 0.222 |
| 5SBF PanDDA analysis group deposition of ground-state model of SARS-CoV-2 NendoU Deposited 2021-07-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 1.64 Å R-free 0.211 |
| 5SKW PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1272494722 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | LF6 {(1R,2R)-2-[(Z)-(3-methyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]cyclopentyl}methanol × 1 PO4 PHOSPHATE ION × 2 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.09 Å R-free 0.267 |
| 5SKX PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z126932614 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | T6J 2-[(methylsulfonyl)methyl]-1H-benzimidazole × 1 PO4 PHOSPHATE ION × 2 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.34 Å R-free 0.275 |
| 5SKY PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z466628048 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 O2M N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.25 Å R-free 0.248 |
| 5SKZ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z57258487 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 NVD N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.96 Å R-free 0.244 |
| 5SL0 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z57260516 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 B0V 2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.00 Å R-free 0.260 |
| 5SL1 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1273312153 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 O2A N-methyl-1H-indole-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.38 Å R-free 0.267 |
| 5SL2 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z100643660 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LFO N,1-dimethyl-1H-indole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.74 Å R-free 0.256 |
| 5SL3 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z223688272 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LGR 2-[acetyl(methyl)amino]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.99 Å R-free 0.269 |
| 5SL4 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z383202616 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LHR N-(1H-indazol-6-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.94 Å R-free 0.281 |
| 5SL5 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z32014663 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 WNV N,N,2,3-tetramethylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.36 Å R-free 0.281 |
| 5SL6 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z256709556 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 60P 3-methylthiophene-2-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.29 Å R-free 0.293 |
| 5SL7 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1186029914 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 W0G (3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.84 Å R-free 0.251 |
| 5SL8 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434762 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 JGD N,N-dimethylpyridin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.07 Å R-free 0.261 |
| 5SL9 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z54571979 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 O0S N-{4-[(pyrimidin-2-yl)oxy]phenyl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.75 Å R-free 0.295 |
| 5SLA PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1003207278 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LJR 1-cyclohexyl-N-methylmethanesulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.70 Å R-free 0.271 |
| 5SLB PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z744930860 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LJK 3-methyl-N-(2-methylbutan-2-yl)-1H-pyrazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.80 Å R-free 0.242 |
| 5SLC PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1849009686 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 U1V 1-(4-fluoro-2-methylphenyl)methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.67 Å R-free 0.260 |
| 5SLD PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1246465616 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LJ6 (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N,2-trimethylpropanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.58 Å R-free 0.258 |
| 5SLE PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z56880342 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 JGA N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.01 Å R-free 0.261 |
| 5SLF PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z198195770 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LJA N-[3-(carbamoylamino)phenyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.01 Å R-free 0.245 |
| 5SLG PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z32400357 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 NZJ 1-(3-methylbenzene-1-carbonyl)piperidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.97 Å R-free 0.323 |
| 5SLH PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z65532537 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LLU (2S)-2-(2-fluorophenoxy)propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.82 Å R-free 0.264 |
| 5SLI PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1003146540 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LL0 2-(difluoromethoxy)benzene-1-sulfonamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.30 Å R-free 0.271 |
| 5SLJ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1430613393 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LKU 3-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.31 Å R-free 0.247 |
| 5SLK PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1354370680 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LKL 2-[(5-chloro-3-fluoropyridin-2-yl)(methyl)amino]ethan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.21 Å R-free 0.285 |
| 5SLL PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z54615640 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LK6 N-[(3R)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]cyclopropanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.81 Å R-free 0.251 |
| 5SLM PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z28290384 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 WN1 N-(2-fluorophenyl)-3-methoxybenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.05 Å R-free 0.307 |
| 5SLN PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z57299529 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LUY ~{N}-(2-phenylethyl)-1~{H}-benzimidazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.21 Å R-free 0.298 |
| 5SLO PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z56983806 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 JJM 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.83 Å R-free 0.281 |
| 5SLP PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z373768898 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 UWY N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.82 Å R-free 0.260 |
| 5SLQ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434829 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 ELQ [3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.11 Å R-free 0.274 |
| 5SLR PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2073741691 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LO6 2-(difluoromethoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.86 Å R-free 0.267 |
| 5SLS PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1373445602 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 SZE 4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.29 Å R-free 0.292 |
| 5SLT PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1816233707 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LNS 6-(methylcarbamoyl)pyridine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.90 Å R-free 0.257 |
| 5SLU PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1796014543 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 UX1 1-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.09 Å R-free 0.283 |
| 5SLV PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434942 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 EJQ ~{N}-(4-fluorophenyl)-2-pyrrolidin-1-yl-ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.05 Å R-free 0.280 |
| 5SLW PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1310876699 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 U0V 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.05 Å R-free 0.273 |
| 5SLX PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z752989138 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LMW 2-[(4-aminophenyl)(ethyl)amino]ethan-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.76 Å R-free 0.259 |
| 5SLY PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1526504764 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LM6 1-(1-ethyl-1H-pyrazol-5-yl)-N-methylmethanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.02 Å R-free 0.292 |
| 5SLZ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2072621991 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LQP 2-(difluoromethoxy)-1-[(3aR,6aS)-hexahydrocyclopenta[c]pyrrol-2(1H)-yl]ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.54 Å R-free 0.294 |
| 5SM0 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z32665176 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LQI (1-benzofuran-2-yl)(4-methylpiperidin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.09 Å R-free 0.273 |
| 5SM1 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z68277692 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 WH1 N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.94 Å R-free 0.260 |
| 5SM2 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z3006151474 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LQ3 (5S)-5-(difluoromethoxy)pyridin-2(5H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.78 Å R-free 0.270 |
| 5SM3 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z943693514 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 GT4 ~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.20 Å R-free 0.306 |
| 5SM4 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434944 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 AWD ~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.16 Å R-free 0.271 |
| 5SM5 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434807 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 S5J 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.95 Å R-free 0.249 |
| 5SM6 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1899842917 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 K1A 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.29 Å R-free 0.278 |
| 5SM7 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1247413608 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LPU 1-(methanesulfonyl)piperidin-4-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.95 Å R-free 0.268 |
| 5SM8 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2027158783 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 WKA N-(2,1,3-benzoxadiazol-4-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.95 Å R-free 0.267 |
| 5SM9 PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2234920345 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 VZS N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.01 Å R-free 0.271 |
| 5SMA PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434890 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 NZD 4-methyl-N-phenylpiperazine-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.01 Å R-free 0.259 |
| 5SMB PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z419995480 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LRR 1-(morpholin-4-yl)-4-phenylbutan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.18 Å R-free 0.280 |
| 5SMC PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2033637875 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LRF N~2~-(4-cyano-3-methyl-1,2-thiazol-5-yl)-N~2~-methylglycinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.19 Å R-free 0.263 |
| 5SMD PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z274575916 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 WKS 2,4-dimethyl-6-(piperazin-1-yl)pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.83 Å R-free 0.263 |
| 5SME PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z437584380 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 I8D (4-chlorophenyl)(thiomorpholin-4-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.91 Å R-free 0.255 |
| 5SMF PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z56791867 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 K1S N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.01 Å R-free 0.319 |
| 5SMG PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2092370954 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LR9 3-amino-N-ethyl-N-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.87 Å R-free 0.253 |
| 5SMH PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434938 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 7ZC 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.64 Å R-free 0.280 |
| 5SMI PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z71580604 Deposited 2022-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 LQV (2S)-N-(5-methylpyridin-2-yl)oxolane-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.08 Å R-free 0.329 |
| 5SMK PanDDA analysis group deposition of ground-state model of SARS-CoV-2 NSP14 Deposited 2022-03-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；278 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.65 Å R-free 0.217 |
| 5SML PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z68337194 (Mpro-IBM0045) Deposited 2022-04-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O3R 6-{[(3,4-dichlorophenyl)methyl](methyl)amino}pyridine-3-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.53 Å R-free 0.227 |
| 5SMM PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z1633315555 (Mpro-IBM0058) Deposited 2022-04-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 O46 N-[4-(3-fluorophenyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.58 Å R-free 0.231 |
| 5SMN PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z1365651030 (Mpro-IBM0078) Deposited 2022-04-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O4F N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.36 Å R-free 0.212 |
| 5SOI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000078036511 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WVG 3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid × 1 WYY 3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SOI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000078036511 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SOJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000642067873 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RWQ [(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.150 |
| 5SOJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000642067873 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.150 |
| 5SOK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000302059710 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RVO 5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.159 |
| 5SOK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000302059710 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.159 |
| 5SOL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000910475722 - (S,R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WVM (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.163 |
| 5SOL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000910475722 - (S,R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.163 |
| 5SOM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000835985505 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WVY [(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SOM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000835985505 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SON PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000920153280 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WW1 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.178 |
| 5SON PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000920153280 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.178 |
| 5SOO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000897286891 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WW4 4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.157 |
| 5SOO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000897286891 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.157 |
| 5SOP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364194305 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RYI (5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.174 |
| 5SOP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364194305 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.174 |
| 5SOQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000896845531 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WWJ 5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SOQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000896845531 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SOR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000110510893 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WWP 3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SOR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000110510893 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SOS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000559260078 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WWS 3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.151 |
| 5SOS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000559260078 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.151 |
| 5SOT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000292637864 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WX4 {1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol × 1 S1O {1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.154 |
| 5SOT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000292637864 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.154 |
| 5SOU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000285507655 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WX7 5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one × 1 RZ9 5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SOU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000285507655 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SOV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893191027 - (S) and (R) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WXD 5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine × 1 WXA 5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.157 |
| 5SOV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893191027 - (S) and (R) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.157 |
| 5SOW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000118179920 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WXG 1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.177 |
| 5SOW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000118179920 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.177 |
| 5SOX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000043461211 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WXJ 4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.136 |
| 5SOX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000043461211 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.136 |
| 5SOY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000222377450 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WXS 4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.183 |
| 5SOY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000222377450 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.183 |
| 5SOZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000827900828 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WXY (1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.162 |
| 5SOZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000827900828 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.162 |
| 5SP0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000681764827 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WY7 3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3H-purin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SP0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000681764827 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SP1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001472868186 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WYA 3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.173 |
| 5SP1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001472868186 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.173 |
| 5SP2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000579359572 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WYG [(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid × 1 S3E [(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.154 |
| 5SP2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000579359572 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.154 |
| 5SP3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000450476923 - (S,R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WYJ [(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.160 |
| 5SP3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000450476923 - (S,R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.160 |
| 5SP4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398572 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RWL 9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.06 Å R-free 0.178 |
| 5SP4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398572 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.06 Å R-free 0.178 |
| 5SP6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398580 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RXX 9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.07 Å R-free 0.204 |
| 5SP6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398580 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.07 Å R-free 0.204 |
| 5SP7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010903509 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RVS (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SP7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010903509 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SP8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894415 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RXI (6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.162 |
| 5SP8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894415 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.162 |
| 5SP9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3508769536 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SP9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3508769536 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | RWC (3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SPA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894417 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RY6 (1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 2 RYC (1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.155 |
| 5SPA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894417 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.155 |
| 5SPB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894404 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S09 (1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid × 1 S0T (1S,2S)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.165 |
| 5SPB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894404 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.165 |
| 5SPC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894387 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QLF (1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid × 1 QLU (1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SPC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894387 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SPD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398539 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QYJ (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 2 QRU (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.162 |
| 5SPD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398539 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.162 |
| 5SPE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398531 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S1F (1S,2S)-1-{4-[(methoxycarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.144 |
| 5SPE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398531 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.144 |
| 5SPF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398569 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RYQ 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.160 |
| 5SPF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398569 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.160 |
| 5SPG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398585 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RZI 9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SPG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398585 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SPH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398515 - (R,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RZR (1R,2S)-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.151 |
| 5SPH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398515 - (R,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.151 |
| 5SPI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4574659604 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S1X (1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid × 1 S2R (1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.145 |
| 5SPI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4574659604 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.145 |
| 5SPJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893101964 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S3R 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SPJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893101964 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SPK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003296134 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S4F 3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.160 |
| 5SPK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003296134 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.160 |
| 5SPL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000611664196 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RW5 [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.144 |
| 5SPL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000611664196 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.144 |
| 5SPM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00002410346 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S4O 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SPM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00002410346 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SPN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00010608284 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S50 1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.155 |
| 5SPN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00010608284 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.155 |
| 5SPO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00020289192 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SPO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00020289192 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | S5F 6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SPP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002155324 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S5U 4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SPP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002155324 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SPQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014134848 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S63 (3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.164 |
| 5SPQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014134848 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.164 |
| 5SPR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002852032 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S6C [(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.159 |
| 5SPR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002852032 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.159 |
| 5SPS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00012962804 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S6N (3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.167 |
| 5SPS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00012962804 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.167 |
| 5SPT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000850008207 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 S6U 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.161 |
| 5SPT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000850008207 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.161 |
| 5SPU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364774273 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S7F (3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.155 |
| 5SPU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364774273 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.155 |
| 5SPV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003774401 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S7O 2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.167 |
| 5SPV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003774401 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.167 |
| 5SPW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00004674769 - (R,S,R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | S5O (1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SPW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00004674769 - (R,S,R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SPX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003958539 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QIW (5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.159 |
| 5SPX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003958539 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.159 |
| 5SPY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300019621104 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QJ0 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.169 |
| 5SPY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300019621104 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.169 |
| 5SPZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250001448407 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QJC (3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.160 |
| 5SPZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250001448407 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.160 |
| 5SQ0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300007260658 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QJG (2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SQ0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300007260658 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SQ1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001601221314 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QJO 1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.165 |
| 5SQ1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001601221314 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.165 |
| 5SQ2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2976440814 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QJU 7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SQ2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2976440814 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SQ3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367848 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QK6 [(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SQ3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367848 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SQ4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364980062 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QKC 7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.147 |
| 5SQ4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364980062 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.147 |
| 5SQ5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894407 - (R,S) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QKL (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid × 1 QKX (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.155 |
| 5SQ5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894407 - (R,S) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.155 |
| 5SQ6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894406 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QL6 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.170 |
| 5SQ6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894406 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.170 |
| 5SQ7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445235880 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QM6 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzofuran-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.199 |
| 5SQ7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445235880 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.199 |
| 5SQ8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445261766 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QMF 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.184 |
| 5SQ8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445261766 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.184 |
| 5SQ9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894420 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QMO (1R,2R)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid × 1 QN0 (1S,2S)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.161 |
| 5SQ9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894420 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.161 |
| 5SQA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894395 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QNF (1R,2R)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid × 1 QNV (1S,2S)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SQA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894395 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SQB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894390 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QO3 (1R,2R)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 QOF (1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.138 |
| 5SQB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894390 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.138 |
| 5SQC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QOR (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid × 1 QP9 (1S,2S)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SQC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SQD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QPL (1R,2R)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid × 1 QPX (1S,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SQD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SQE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894392- (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QR0 (1S,2S)-4-hydroxy-1-{4-[(1H-imidazol-1-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SQE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894392- (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SQF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250000548538 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QQ9 (3R)-1-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SQF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250000548538 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SQG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894430 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QQI (1R,2R)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 QQR (1S,2S)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.159 |
| 5SQG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894430 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.159 |
| 5SQH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894431- (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QR6 (1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.151 |
| 5SQH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894431- (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.151 |
| 5SQI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5016127255 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QRC (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid × 2 QRI (1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SQI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5016127255 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SQJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5021668601 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 QRU (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SQJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5021668601 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SQK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479782408 - (R,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QS6 (1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SQK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479782408 - (R,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SQL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2689779890 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QSL 3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SQL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2689779890 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | QSL 3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SQM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367849 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QT0 5-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.157 |
| 5SQM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367849 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.157 |
| 5SQN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649780 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QT6 3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.161 |
| 5SQN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649780 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.161 |
| 5SQO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5030903496 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QTF (8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.162 |
| 5SQO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5030903496 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.162 |
| 5SQP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367859 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QTO (8S)-6-(6-anilinopyrimidin-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.159 |
| 5SQP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367859 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.159 |
| 5SQQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014649046 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QU3 4-(2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbonyl)-N-methylfuran-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SQQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014649046 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SQR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300016493575 - (R,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QUC (2R,3S)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-sulfonyl)-2-methylpiperidine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SQR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300016493575 - (R,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SQS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001240411747 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QVC (4P)-4-[(4M)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.150 |
| 5SQS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001240411747 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.150 |
| 5SQT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000833624464 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QUR (3R,4R)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.157 |
| 5SQT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000833624464 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | QV1 (3S,4S)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.157 |
| 5SQU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250004627335 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 QVL N,3-dimethyl-N-(1H-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SQU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250004627335 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SQV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894399 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QVX (1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.161 |
| 5SQV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894399 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.161 |
| 5SQW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5014193706 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QW3 (1R,2R)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 QWC (1S,2S)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SQW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5014193706 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SQX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5183357278 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QWX (1R,2R)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 QX5 (1S,2S)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.174 |
| 5SQX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5183357278 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.174 |
| 5SQY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5211314110 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QWO (1S,2S)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SQY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5211314110 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SQZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1039058598 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QXC N-[(pyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.154 |
| 5SQZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1039058598 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.154 |
| 5SR0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3649721459 - (R,S) and (S,R) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QXS (1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol × 1 QY0 (1R,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.160 |
| 5SR0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3649721459 - (R,S) and (S,R) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.160 |
| 5SR1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1272415642 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QXL (3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SR1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1272415642 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | QXL (3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SR2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with EN300-36602160 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QYC (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.155 |
| 5SR2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with EN300-36602160 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.155 |
| 5SR3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5021669050 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QYJ (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.154 |
| 5SR3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5021669050 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.154 |
| 5SR4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479779298 - (R,S) and (S,R) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QYO (1S,3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol × 1 QYU (1R,3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SR4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479779298 - (R,S) and (S,R) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SR5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265454473 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QZ6 (2R)-2-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.147 |
| 5SR5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265454473 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.147 |
| 5SR6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3011799020 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QZF (8R)-8-fluoro-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SR6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3011799020 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SR7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649782 - (R,R,S) and (S,S,R) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QZO (1S,6R,7S)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid × 1 QZX (1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.174 |
| 5SR7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649782 - (R,R,S) and (S,S,R) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.174 |
| 5SR8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914650235 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | R0A [(6S)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.10 Å R-free 0.171 |
| 5SR8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914650235 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.10 Å R-free 0.171 |
| 5SR9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3562259556 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | R0H methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SR9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3562259556 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SRA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5372052920 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | R0L (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.157 |
| 5SRA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5372052920 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.157 |
| 5SRB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562532 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | R0R (8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid × 1 R0W (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SRB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562532 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SRC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562500 - (R,R) and (R,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QIO (2R)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid × 1 QIR (2S)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.175 |
| 5SRC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562500 - (R,R) and (R,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.175 |
| 5SRD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433723 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | R8K (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)-6-azaspiro[3.4]octane-8-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.165 |
| 5SRD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433723 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.165 |
| 5SRE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562530 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | R8R (5R)-7-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-7-azaspiro[3.5]nonane-5-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SRE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562530 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.152 |
| 5SRF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4175156780 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | R8Z (3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SRF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4175156780 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.156 |
| 5SRG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428403 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | R98 7-fluoro-N-methyl-N-[(pyridin-2-yl)methyl]-9H-pyrimido[4,5-b]indol-4-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.151 |
| 5SRG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428403 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.151 |
| 5SRH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265470867 - pyrimido-indole core only Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 DMS DIMETHYL SULFOXIDE × 1 R9F 7-fluoro-9H-pyrimido[4,5-b]indol-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.161 |
| 5SRH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265470867 - pyrimido-indole core only Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.161 |
| 5SRI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5278734565 - pyrimido-indole core only Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | R9F 7-fluoro-9H-pyrimido[4,5-b]indol-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SRI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5278734565 - pyrimido-indole core only Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.158 |
| 5SRJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428226 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | R9L 3-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SRJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428226 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SRK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433775 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | R9U (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SRK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433775 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SRL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5352447655 - (R,R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RA3 [(2R,6R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)morpholin-2-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.148 |
| 5SRL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5352447655 - (R,R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.148 |
| 5SRM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3860662215 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RBB [(2R)-6,6-dimethyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.151 |
| 5SRM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3860662215 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.151 |
| 5SRN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2466029596 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RBO [(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid × 1 RC3 [(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SRN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2466029596 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SRO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562509 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RCR (8R)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid × 1 RD6 (8S)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SRO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562509 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.153 |
| 5SRP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5340019182 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RDN (8R)-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid × 1 TFA trifluoroacetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.150 |
| 5SRP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5340019182 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.150 |
| 5SRQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3831836449 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RDU [(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.147 |
| 5SRQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3831836449 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.147 |
| 5SRR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4158218973 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RF0 [(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SRR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4158218973 - (S,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.149 |
| 5SRS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2614735107 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RFI 3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one × 1 RFU 3-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.143 |
| 5SRS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2614735107 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.143 |
| 5SRT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562791 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RG5 7-fluoro-4-[(2R)-2-(1H-tetrazol-5-yl)morpholin-4-yl]-9H-pyrimido[4,5-b]indole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.167 |
| 5SRT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562791 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.167 |
| 5SRU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562523 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RGF (8S)-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.168 |
| 5SRU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562523 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.168 |
| 5SRV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562533 - (R,R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RI3 (3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.165 |
| 5SRV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562533 - (R,R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.165 |
| 5SRW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364914118 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RI7 methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SRW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364914118 - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.146 |
| 5SRX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562503 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RIK 3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.151 |
| 5SRX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562503 - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.151 |
| 5SRY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428218 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RIW 1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.150 |
| 5SRY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428218 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.150 |
| 5SRZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RIZ (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid × 1 RJ9 (1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.161 |
| 5SRZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.161 |
| 5SS0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn9000000uj1v Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RJL 3-hydroxy-N-{2-[(5-methoxypyridine-3-carbonyl)amino]ethyl}pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.151 |
| 5SS0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn9000000uj1v Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.151 |
| 5SS1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCou000000a2Hm Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RJS (8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.187 |
| 5SS1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCou000000a2Hm Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.187 |
| 5SS2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnt000006kx7L Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RK0 N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.160 |
| 5SS2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnt000006kx7L Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.160 |
| 5SS3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnu000001eLaQ Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RK9 N-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.180 |
| 5SS3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnu000001eLaQ Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.180 |
| 5SS4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCns000000RJoU Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RKI (3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.159 |
| 5SS4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCns000000RJoU Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.159 |
| 5SS5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpE000000mAwk - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RKU (3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.161 |
| 5SS5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpE000000mAwk - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.161 |
| 5SS6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClf00000cdzal Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RL5 1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.158 |
| 5SS6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClf00000cdzal Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.158 |
| 5SS7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnz000004Qo8S Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.146 |
| 5SS7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnz000004Qo8S Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | RL9 4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.146 |
| 5SS8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCny000002NPIr Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RLN (4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.150 |
| 5SS8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCny000002NPIr Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.150 |
| 5SS9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCow000000AiWv - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RLU (3R)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.167 |
| 5SS9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCow000000AiWv - (R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.167 |
| 5SSA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClv000001jcNa - (r,r) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RM6 [(1r,3r)-3-{[(thieno[2,3-c]pyridine-5-carbonyl)amino]methyl}cyclobutyl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.172 |
| 5SSA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClv000001jcNa - (r,r) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.172 |
| 5SSB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmk000007RhkC Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RMU 4-[(6-chloro-5-cyanopyridin-3-yl)sulfamoyl]-5-methylfuran-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.157 |
| 5SSB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmk000007RhkC Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.157 |
| 5SSC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCk500000doQ8X Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RNC [3-(5-hydroxy-1,2,4-oxadiazol-3-yl)azetidin-1-yl][5-(methylamino)pyrazin-2-yl]methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.167 |
| 5SSC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCk500000doQ8X Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.167 |
| 5SSD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCm4000007vvRA - (R,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RNL (1R,2S)-2-({2-[(4S)-7-methyl-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl}carbamoyl)cyclopropane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.158 |
| 5SSD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCm4000007vvRA - (R,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.158 |
| 5SSE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoD000001aHBe Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | ROO 2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.149 |
| 5SSE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoD000001aHBe Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.149 |
| 5SSF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmr000000sTGN Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RP0 4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.165 |
| 5SSF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmr000000sTGN Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.165 |
| 5SSG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpv000006Li5M - (R,R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RPU (3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.163 |
| 5SSG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpv000006Li5M - (R,R) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.163 |
| 5SSH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpx000006Mh4L - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RQ8 3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.149 |
| 5SSH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpx000006Mh4L - (S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.149 |
| 5SSI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn500000bifGU Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RQC (3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.152 |
| 5SSI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn500000bifGU Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.152 |
| 5SSJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCno00000broQT Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RQI 2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.146 |
| 5SSJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCno00000broQT Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.146 |
| 5SSK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCkk00000cjQyM - (R,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RQR (1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.145 |
| 5SSK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCkk00000cjQyM - (R,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.145 |
| 5SSL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoj00000doMWF Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RR3 1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.163 |
| 5SSL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoj00000doMWF Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.163 |
| 5SSM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166256 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RRF (1R,2R)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 RS0 (1S,2S)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.156 |
| 5SSM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166256 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.156 |
| 5SSN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RS9 (1R,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.152 |
| 5SSN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,S) isomer Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.152 |
| 5SSO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562519 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RSR (8R)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid × 1 RT5 (8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.157 |
| 5SSO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562519 - (R) and (S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.157 |
| 5SSP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166285 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RTI (1S,2S)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid × 1 RTU (1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.149 |
| 5SSP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166285 - (R,R) and (S,S) isomers Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.149 |
| 5SSQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166291 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RV3 3-{[(1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.150 |
| 5SSQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166291 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.150 |
| 5SSR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166300 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RVF 3-{[(2-hydroxy-1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.147 |
| 5SSR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166300 Deposited 2022-06-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.147 |
| 6LU7 The crystal structure of COVID-19 main protease in complex with an inhibitor N3 Deposited 2020-01-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Fragment：3C-like proteinase
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；293 K；2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.16 Å R-free 0.235 |
| 6LZE The crystal structure of COVID-19 main protease in complex with an inhibitor 11a Deposited 2020-02-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3566（303 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 FHR ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；293 K；2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.50 Å R-free 0.199 |
| 6M03 The crystal structure of COVID-19 main protease in apo form Deposited 2020-02-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8.1；293 K；10% polyethylene glycol (PEG) 3000, 0.2M LiSO4, 1mM DTT, 0.1M imidazole buffer (pH 8.1), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.246 |
| 6M0K The crystal structure of COVID-19 main protease in complex with an inhibitor 11b Deposited 2020-02-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 FJC ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；293 K；2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.50 Å R-free 0.193 |
| 6M2N SARS-CoV-2 3CL protease (3CL pro) in complex with a novel inhibitor Deposited 2020-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain C
3264–3569（306 aa）
|
Not recorded | 3WL 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM MES, pH5.8, 2% PEG6000, 3% DMSO, 1mM DTT
|
Resolution 2.20 Å R-free 0.254 |
| 6M2N SARS-CoV-2 3CL protease (3CL pro) in complex with a novel inhibitor Deposited 2020-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | 3WL 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM MES, pH5.8, 2% PEG6000, 3% DMSO, 1mM DTT
|
Resolution 2.20 Å R-free 0.254 |
| 6M2Q SARS-CoV-2 3CL protease (3CL pro) apo structure (space group C21) Deposited 2020-02-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100mM MES, pH5.8, 10% PEG6000, 3% DMSO, 1mM DTT
|
Resolution 1.70 Å R-free 0.204 |
| 6M71 SARS-Cov-2 RNA-dependent RNA polymerase in complex with cofactors Deposited 2020-03-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；Solutions were made fresh from concentrated to avoid microbial contamination.
cryo-EM vitrification conditions
Cryogen ETHANE；blot for 3 seconds before plunging.
|
Resolution 2.90 Å |
| 6VWW Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2. Deposited 2020-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | GOL GLYCEROL × 27 MG MAGNESIUM ION × 3 ACY ACETIC ACID × 9 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；0.2 M Calcium Acetate, 0.1 M HEPES pH 7.5, 10 %(w/v) PEG8000
|
Resolution 2.20 Å R-free 0.178 |
| 6VXS Crystal Structure of ADP ribose phosphatase of NSP3 from SARS CoV-2 Deposited 2020-02-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | SO4 SULFATE ION × 2 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；289 K；0.1 M CHES pH 9.5, 30 %(w/v) PEG3000
|
Resolution 2.03 Å R-free 0.234 |
| 6VXS Crystal Structure of ADP ribose phosphatase of NSP3 from SARS CoV-2 Deposited 2020-02-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | SO4 SULFATE ION × 2 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；289 K；0.1 M CHES pH 9.5, 30 %(w/v) PEG3000
|
Resolution 2.03 Å R-free 0.234 |
| 6W01 The 1.9 A Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with a Citrate Deposited 2020-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 66 PEG DI(HYDROXYETHYL)ETHER × 9 CIT CITRIC ACID × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；289 K；0.1 M sodium citrate pH 5.6, 10 %(w/v) PEG4000
|
Resolution 1.90 Å R-free 0.185 |
| 6W02 Crystal Structure of ADP ribose phosphatase of NSP3 from SARS CoV-2 in the complex with ADP ribose Deposited 2020-02-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；0.01 M sodium citrate, 33 %(w/v) PEG6000
|
Resolution 1.50 Å R-free 0.173 |
| 6W02 Crystal Structure of ADP ribose phosphatase of NSP3 from SARS CoV-2 in the complex with ADP ribose Deposited 2020-02-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；0.01 M sodium citrate, 33 %(w/v) PEG6000
|
Resolution 1.50 Å R-free 0.173 |
| 6W4B The crystal structure of Nsp9 RNA binding protein of SARS CoV-2 Deposited 2020-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
4141–4253（113 aa）
Chain B
4141–4253（113 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；289 K；1.8 M di-Ammonium hydrogen citrate,
0.1 M Sodium acetate
|
Resolution 2.95 Å R-free 0.276 |
| 6W4H 1.80 Angstrom Resolution Crystal Structure of NSP16 - NSP10 Complex from SARS-CoV-2 Deposited 2020-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Fragment：UNP residues 6799-7096
Chain B
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
|
Not recorded | SO3 SULFITE ION × 1 SAM S-ADENOSYLMETHIONINE × 1 ACT ACETATE ION × 2 BDF beta-D-fructopyranose × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；5.3 mg/mL 1:1 nsp16/nsp10 in 0.15 M sodium chloride, 0.01 M Tris, pH 7.5, 2 mM SAM, 1 mM TCEP, 5% glycerol against ComPAS screen A7 (0.2 M calcium acetate, 0.1 M HEPES, pH 7.5, 18% w/v PEG 8000), cryoprotectant: 1:1 screen + 50% sucrose
|
Resolution 1.80 Å R-free 0.163 |
| 6W61 Crystal Structure of the methyltransferase-stimulatory factor complex of NSP16 and NSP10 from SARS CoV-2. Deposited 2020-03-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 EDO 1,2-ETHANEDIOL × 3 SAM S-ADENOSYLMETHIONINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；289 K；0.1 M sodium citrate, pH 5.6, 10 5(w/v) PEG4000, 10 %(w/v) isopropanol
|
Resolution 2.00 Å R-free 0.193 |
| 6W63 Structure of COVID-19 main protease bound to potent broad-spectrum non-covalent inhibitor X77 Deposited 2020-03-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | X77 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；3 mM DTT, 1% MPD, 80mM KCl, 50 mM MES pH 6.0, 16% PEG 10k
2uL protein ( 125 uM 3CLpro, 25 mM HEPES pH 7.5, 2.5 mM DTT, 1% DMSO, 400 uM 077) + 1 uL reservoir
|
Resolution 2.10 Å R-free 0.221 |
| 6W6Y Crystal Structure of ADP ribose phosphatase of NSP3 from SARS CoV-2 in complex with AMP Deposited 2020-03-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：ADP ribose phosphatase (ADRP) domain (UNP residues 1024-1192)
|
Not recorded | AMP ADENOSINE MONOPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；0.1 M MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.45 Å R-free 0.189 |
| 6W6Y Crystal Structure of ADP ribose phosphatase of NSP3 from SARS CoV-2 in complex with AMP Deposited 2020-03-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
Fragment：ADP ribose phosphatase (ADRP) domain (UNP residues 1024-1192)
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；0.1 M MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.45 Å R-free 0.189 |
| 6W75 1.95 Angstrom Resolution Crystal Structure of NSP10 - NSP16 Complex from SARS-CoV-2 Deposited 2020-03-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Fragment：UNP residues 6799-7096
Chain B
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
|
Not recorded | NA SODIUM ION × 2 SAM S-ADENOSYLMETHIONINE × 1 FMT FORMIC ACID × 9 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.3；292 K；9.7 mg/mL 1:1 nsp10/nsp16 in 0.5 M sodium chloride, 0.01 M Tris, pH 7.5, 2 mM SAM, 1 mM TCEP, 5% glycerol against ComPAS screen F10 (0.4 M potassium/sodium tartrate), cryoprotectant: 4 M sodium formate
|
Resolution 1.95 Å R-free 0.174 |
| 6W75 1.95 Angstrom Resolution Crystal Structure of NSP10 - NSP16 Complex from SARS-CoV-2 Deposited 2020-03-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
6799–7096（298 aa）
Fragment：UNP residues 6799-7096
Chain D
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
|
Not recorded | NA SODIUM ION × 5 SAM S-ADENOSYLMETHIONINE × 1 FMT FORMIC ACID × 11 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.3；292 K；9.7 mg/mL 1:1 nsp10/nsp16 in 0.5 M sodium chloride, 0.01 M Tris, pH 7.5, 2 mM SAM, 1 mM TCEP, 5% glycerol against ComPAS screen F10 (0.4 M potassium/sodium tartrate), cryoprotectant: 4 M sodium formate
|
Resolution 1.95 Å R-free 0.174 |
| 6W9Q Peptide-bound SARS-CoV-2 Nsp9 RNA-replicase Deposited 2020-03-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
4141–4253（113 aa）
|
Not recorded | PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；298 K；2.2M AmSO4, 0.1M Citrate-phosphate pH4
|
Resolution 2.05 Å R-free 0.246 |
| 6WCF Crystal Structure of ADP ribose phosphatase of NSP3 from SARS-CoV-2 in complex with MES Deposited 2020-03-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；0.1 M MES, PH 6.5, 30% W/V PEG4000
|
Resolution 1.06 Å R-free 0.154 |
| 6WEN Crystal Structure of ADP ribose phosphatase of NSP3 from SARS-CoV-2 in the apo form Deposited 2020-04-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；289 K；34.3% PEG 5000 MME, 150 mM AMPD/Tris, pH 9.0, 30 mM K/NA tartrate
|
Resolution 1.35 Å R-free 0.144 |
| 6WEY High-resolution structure of the SARS-CoV-2 NSP3 Macro X domain Deposited 2020-04-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1195（171 aa）
Fragment：Macro X domain (residues 207-377)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；Morpheus Screen D9 (0.12M Alcohols, 0.1M buffer system 3, pH 8.5, 30% PPT mix 1 [40% PEG 500 MME/20% PEG 20K])
|
Resolution 0.95 Å R-free 0.136 |
| 6WIQ Crystal structure of the co-factor complex of NSP7 and the C-terminal domain of NSP8 from SARS CoV-2 Deposited 2020-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain B
4019–4140（122 aa）
Fragment：C-terminal domain (UNP residues 4019-4140)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；289 K；0.1 M Tris, pH 8.5, 1.5 M ammonium phosphate dibasic
|
Resolution 2.85 Å R-free 0.252 |
| 6WJT 2.0 Angstrom Resolution Crystal Structure of Nsp16-Nsp10 Heterodimer from SARS-CoV-2 in Complex with S-Adenosyl-L-Homocysteine Deposited 2020-04-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | NA SODIUM ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 FMT FORMIC ACID × 8 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；Protein: 5.3 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol;
Screen: ComPAS (F10), 0.4M Potassium/Sodium tartrate;
Soak and Cryo: 5mM SAH, 4M Sodium formate, 3 hrs.
|
Resolution 2.00 Å R-free 0.191 |
| 6WJT 2.0 Angstrom Resolution Crystal Structure of Nsp16-Nsp10 Heterodimer from SARS-CoV-2 in Complex with S-Adenosyl-L-Homocysteine Deposited 2020-04-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
6799–7096（298 aa）
Chain D
4254–4392（139 aa）
|
Not recorded | NA SODIUM ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 FMT FORMIC ACID × 5 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；Protein: 5.3 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol;
Screen: ComPAS (F10), 0.4M Potassium/Sodium tartrate;
Soak and Cryo: 5mM SAH, 4M Sodium formate, 3 hrs.
|
Resolution 2.00 Å R-free 0.191 |
| 6WKQ 1.98 Angstrom Resolution Crystal Structure of NSP16-NSP10 Heterodimer from SARS-CoV-2 in Complex with Sinefungin Deposited 2020-04-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Fragment：UNP residues 6799-7096
Chain B
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
|
Not recorded | NA SODIUM ION × 2 SFG SINEFUNGIN × 1 FMT FORMIC ACID × 6 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；5.3 mg/mL 1:1 nsp10/nsp16 in 0.15 M sodium chloride, 0.01 M Tris, pH 7.5, 2 mM SAM, 1 mM TCEP, 5% glycerol against ComPAS screen F10 (0.4 M potassium/sodium tartrate), soak and cryoprotection: 5 mM SFG, 4 M sodium formate, 3 hrs
|
Resolution 1.98 Å R-free 0.180 |
| 6WKQ 1.98 Angstrom Resolution Crystal Structure of NSP16-NSP10 Heterodimer from SARS-CoV-2 in Complex with Sinefungin Deposited 2020-04-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
6799–7096（298 aa）
Fragment：UNP residues 6799-7096
Chain D
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
|
Not recorded | NA SODIUM ION × 2 SFG SINEFUNGIN × 1 FMT FORMIC ACID × 9 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；5.3 mg/mL 1:1 nsp10/nsp16 in 0.15 M sodium chloride, 0.01 M Tris, pH 7.5, 2 mM SAM, 1 mM TCEP, 5% glycerol against ComPAS screen F10 (0.4 M potassium/sodium tartrate), soak and cryoprotection: 5 mM SFG, 4 M sodium formate, 3 hrs
|
Resolution 1.98 Å R-free 0.180 |
| 6WKS Structure of SARS-CoV-2 nsp16/nsp10 in complex with RNA cap analogue (m7GpppA) and S-adenosylmethionine Deposited 2020-04-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain AAA
6799–7096（298 aa）
Chain BBB
4254–4392（139 aa）
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 ADN ADENOSINE × 1 GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE × 1 ZN ZINC ION × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；10% (v/v) MPD, 0.1M HEPES pH 7.0
|
Resolution 1.80 Å R-free 0.188 |
| 6WLC Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with Uridine-5'-Monophosphate Deposited 2020-04-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | U5P URIDINE-5'-MONOPHOSPHATE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 EDO 1,2-ETHANEDIOL × 30 ACT ACETATE ION × 12 SO4 SULFATE ION × 3 FMT FORMIC ACID × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；289 K；16 %(w/v) PEG400, 100 mM Tris pH 8.5, 200 mM sodium acetate
|
Resolution 1.82 Å R-free 0.195 |
| 6WNP X-ray Structure of SARS-CoV-2 main protease bound to Boceprevir at 1.45 A Deposited 2020-04-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | U5G boceprevir (bound form) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；2.67 mM DTT, 0.33% MPD, 16.7 mM MES pH 6.0, 26.7 mM KCl, 5% PEG-10,000, 16.7 mM HEPES pH 7.5, 0.67% DMSO and 200 uM Boceprevir
|
Resolution 1.44 Å R-free 0.196 |
| 6WOJ Structure of the SARS-CoV-2 macrodomain (NSP3) in complex with ADP-ribose Deposited 2020-04-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1023–1197（175 aa）
Fragment：UNP Residues 1023-1197
|
Not recorded | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.2；291 K；1.8 M NaH2PO4/K2HPO4, 0.1 M NDSB-256
|
Resolution 2.20 Å R-free 0.252 |
| 6WOJ Structure of the SARS-CoV-2 macrodomain (NSP3) in complex with ADP-ribose Deposited 2020-04-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1023–1197（175 aa）
Fragment：UNP Residues 1023-1197
|
Not recorded | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.2；291 K；1.8 M NaH2PO4/K2HPO4, 0.1 M NDSB-256
|
Resolution 2.20 Å R-free 0.252 |
| 6WOJ Structure of the SARS-CoV-2 macrodomain (NSP3) in complex with ADP-ribose Deposited 2020-04-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1023–1197（175 aa）
Fragment：UNP Residues 1023-1197
|
Not recorded | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.2；291 K；1.8 M NaH2PO4/K2HPO4, 0.1 M NDSB-256
|
Resolution 2.20 Å R-free 0.252 |
| 6WOJ Structure of the SARS-CoV-2 macrodomain (NSP3) in complex with ADP-ribose Deposited 2020-04-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1023–1197（175 aa）
Fragment：UNP Residues 1023-1197
|
Not recorded | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.2；291 K；1.8 M NaH2PO4/K2HPO4, 0.1 M NDSB-256
|
Resolution 2.20 Å R-free 0.252 |
| 6WQ3 Crystal Structure of Nsp16-Nsp10 Heterodimer from SARS-CoV-2 in Complex with 7-methyl-GpppA and S-adenosyl-L-homocysteine. Deposited 2020-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE × 1 M7G 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE × 1 SO4 SULFATE ION × 8 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；292 K；Protein: 5.3 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol;
Screen: Anions (A10), 0.1M MES pH 6.5, 0.6M tri-Sodium citrate;
Soak and Cryo: 1mM SAH, 0.5mM GpppA, 2M Lithium sulfate.
|
Resolution 2.10 Å R-free 0.186 |
| 6WQD The 1.95 A Crystal Structure of the Co-factor Complex of NSP7 and the C-terminal Domain of NSP8 from SARS-CoV-2 Deposited 2020-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain B
4019–4140（122 aa）
Fragment：C-terminal domain (UNP residues 4019-4140)
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
4019–4140（122 aa）
Fragment：C-terminal domain (UNP residues 4019-4140)
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；289 K；0.2 M magnesium chloride, 0.1 M Tris, pH 8.5, 20% w/v PEG8000
|
Resolution 1.95 Å R-free 0.229 |
| 6WQF Structural Plasticity of the SARS-CoV-2 3CL Mpro Active Site Cavity Revealed by Room Temperature X-ray Crystallography Deposited 2020-04-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；BIS-TRIS pH=6.5, 20% PEG3350
|
Resolution 2.30 Å R-free 0.230 |
| 6WRH The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant Deposited 2020-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Mutation：C111S | ZN ZINC ION × 1 PO4 PHOSPHATE ION × 3 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；277 K；0.1 M Acetate buffer, 0.8 M NaH2PO4 / 1.2 M K2HPO4
|
Resolution 1.60 Å R-free 0.164 |
| 6WRZ Crystal Structure of Nsp16-Nsp10 Heterodimer from SARS-CoV-2 with 7-methyl-GpppA and S-adenosyl-L-homocysteine in the Active Site and Sulfates in the mRNA Binding Groove. Deposited 2020-04-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE × 1 MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 10 CL CHLORIDE ION × 4 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；Protein: 5.3 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol;
Screen: Anions (F3), 0.1M HEPES pH 7.5, 0.9M Sodium phosphate, 0.9M Potassium phosphate;
Soak and Cryo: 1mM SAH, 0.5mM GpppA, 2M Lithium sulfate.
|
Resolution 2.25 Å R-free 0.190 |
| 6WTC Crystal Structure of the Second Form of the Co-factor Complex of NSP7 and the C-terminal Domain of NSP8 from SARS CoV-2 Deposited 2020-05-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain B
4019–4140（122 aa）
Fragment：C-terminal domain (UNP residues 4019-4140)
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
4019–4140（122 aa）
Fragment：C-terminal domain (UNP residues 4019-4140)
|
Not recorded | ACY ACETIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；0.2 M ammonium acetate, 0.1 M Bis-Tris, pH 5.5, 25% w/v PEG3350
|
Resolution 1.85 Å R-free 0.214 |
| 6WTJ Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication Deposited 2020-05-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；295 K；0.2 M Sodium chloride 0.1 M HEPES pH 7.0 20 % w/v PEG 6000.
|
Resolution 1.90 Å R-free 0.235 |
| 6WTK Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication Deposited 2020-05-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UED N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；0.2 M Sodium chloride 0.1 M HEPES pH 7.0 20 % w/v PEG 6000.
|
Resolution 2.00 Å R-free 0.255 |
| 6WTM Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication Deposited 2020-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；0.2 M Sodium sulfate, 0.1 M Bis-Tris propane pH 6.5, 20 % w/v PEG 3350.
|
Resolution 1.85 Å R-free 0.252 |
| 6WTT Crystals Structure of the SARS-CoV-2 (COVID-19) main protease with inhibitor GC-376 Deposited 2020-05-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
|
Not recorded | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PEG DI(HYDROXYETHYL)ETHER × 2 GOL GLYCEROL × 2 CL CHLORIDE ION × 6 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；15 % PEG 2k, 10 % 1,6-HexD, 0.2 M NaCl
|
Resolution 2.15 Å R-free 0.300 |
| 6WTT Crystals Structure of the SARS-CoV-2 (COVID-19) main protease with inhibitor GC-376 Deposited 2020-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
3264–3567（304 aa）
Chain C
3264–3567（304 aa）
|
Not recorded | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 1 CL CHLORIDE ION × 2 MG MAGNESIUM ION × 1 B1S (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；15 % PEG 2k, 10 % 1,6-HexD, 0.2 M NaCl
|
Resolution 2.15 Å R-free 0.300 |
| 6WUU Crystal structure of the SARS CoV-2 Papain-like protease in complex with peptide inhibitor VIR250 Deposited 2020-05-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1563–1879（317 aa）
Fragment：UNP Residues 1563-1879
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；Ammonium Sulfate
|
Resolution 2.79 Å R-free 0.230 |
| 6WUU Crystal structure of the SARS CoV-2 Papain-like protease in complex with peptide inhibitor VIR250 Deposited 2020-05-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1563–1879（317 aa）
Fragment：UNP Residues 1563-1879
|
Not recorded | ZN ZINC ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；Ammonium Sulfate
|
Resolution 2.79 Å R-free 0.230 |
| 6WUU Crystal structure of the SARS CoV-2 Papain-like protease in complex with peptide inhibitor VIR250 Deposited 2020-05-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1563–1879（317 aa）
Fragment：UNP Residues 1563-1879
|
Not recorded | ZN ZINC ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；Ammonium Sulfate
|
Resolution 2.79 Å R-free 0.230 |
| 6WUU Crystal structure of the SARS CoV-2 Papain-like protease in complex with peptide inhibitor VIR250 Deposited 2020-05-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
1563–1879（317 aa）
Fragment：UNP Residues 1563-1879
|
Not recorded | ZN ZINC ION × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；Ammonium Sulfate
|
Resolution 2.79 Å R-free 0.230 |
| 6WVN Crystal Structure of Nsp16-Nsp10 from SARS-CoV-2 in Complex with 7-methyl-GpppA and S-Adenosylmethionine. Deposited 2020-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | CL CHLORIDE ION × 14 SAM S-ADENOSYLMETHIONINE × 1 GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE × 1 MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE × 1 ADE ADENINE × 2 SO4 SULFATE ION × 10 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；Protein: 5.3 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol;
Screen: Anions (F3), 0.1M HEPES pH 7.5, 0.9M Sodium phosphate, 0.9M Potassium phosphate;
Soak and Cryo: 5mM SAM, 0.5mM GpppA, 2M Lithium sulfate.
|
Resolution 2.00 Å R-free 0.178 |
| 6WX4 Crystal structure of the SARS CoV-2 Papain-like protease in complex with peptide inhibitor VIR251 Deposited 2020-05-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
1563–1879（317 aa）
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.8 M Potassium sodium tartrate tetrahydrate, 0.1 M Tris HCl pH 8.5 and 0.5% w/v Polyethylene glycol monomethyl ether 5,000
|
Resolution 1.66 Å R-free 0.196 |
| 6WXC Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with potential repurposing drug Tipiracil Deposited 2020-05-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CMU 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL × 6 PO4 PHOSPHATE ION × 6 EDO 1,2-ETHANEDIOL × 27 FMT FORMIC ACID × 12 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.2；289 K；0.2 M sodium chloride, 0.1 M sodium/potassium phosphate pH 6.2 10 %(w/v) PEG8000
|
Resolution 1.85 Å R-free 0.194 |
| 6WXD SARS-CoV-2 Nsp9 RNA-replicase Deposited 2020-05-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
4141–4253（113 aa）
Chain B
4141–4253（113 aa）
|
Not recorded | SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；2.2M Ammonium Sulfate, 0.1M phosphate-citrate buffer pH 4
|
Resolution 2.00 Å R-free 0.253 |
| 6WZU The crystal structure of Papain-Like Protease of SARS CoV-2 , P3221 space group Deposited 2020-05-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | ZN ZINC ION × 1 GOL GLYCEROL × 2 PO4 PHOSPHATE ION × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；277 K；0.1 M acetate buffer, 0.8 NaH2PO4/1.2 M K2HPO4, seeds from PLprotease C111S mutant crystals
|
Resolution 1.79 Å R-free 0.174 |
| 6X1B Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with the Product Nucleotide GpU. Deposited 2020-05-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: dodecameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | PO4 PHOSPHATE ION × 6 EDO 1,2-ETHANEDIOL × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.2；289 K；0.2 M sodium chloride, 0.1 M sodium/potassium phosphate pH 6.2 10 %(w/v) PEG8000
|
Resolution 1.97 Å R-free 0.185 |
| 6X4I Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with 3'-uridinemonophosphate Deposited 2020-05-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | U3P 3'-URIDINEMONOPHOSPHATE × 6 EDO 1,2-ETHANEDIOL × 60 NA SODIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.2；289 K；0.2M Sodium Chloride, 0.1M Sodium Potassium phosphate, 10% PEG8000
|
Resolution 1.85 Å R-free 0.189 |
| 6XA4 Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with UAW241 Deposited 2020-06-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；20% PEG3000, 0.1 M sodium citrate, pH 5.6
|
Resolution 1.65 Å R-free 0.239 |
| 6XAA SARS CoV-2 PLpro in complex with ubiquitin propargylamide Deposited 2020-06-04 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1563–1878（316 aa）
Fragment：UNP residues 1563-1878
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；30% PEG4000, 0.2 M sodium acetate, 0.1 M Tris chloride, pH 8.5
|
Resolution 2.70 Å R-free 0.260 |
| 6XB0 Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-CoV-2 3CL Mpro is highly reactive: Insights for enzyme mechanism and drug design Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；BIS-TRIS pH=6.5, 20% PEG3350
|
Resolution 1.80 Å R-free 0.201 |
| 6XB1 Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-CoV-2 3CL Mpro is highly reactive: Insights for enzyme mechanism and drug design Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NEN 1-ETHYL-PYRROLIDINE-2,5-DIONE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；BIS-TRIS pH=6.5, 20% PEG3350
|
Resolution 1.80 Å R-free 0.202 |
| 6XB2 Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-CoV-2 3CL Mpro is highly reactive: Insights for enzyme mechanism and drug design Deposited 2020-06-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | NEN 1-ETHYL-PYRROLIDINE-2,5-DIONE × 4 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；BIS-TRIS pH=6.5, 20% PEG3350
|
Resolution 2.10 Å R-free 0.257 |
| 6XBG Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW246 Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
Chain B
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | GOL GLYCEROL × 3 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；20% PEG3000, 0.1 M sodium citrate, pH 5.6
|
Resolution 1.45 Å R-free 0.206 |
| 6XBH Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW247 Deposited 2020-06-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | GOL GLYCEROL × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；20% PEG3000, 0.1 M sodium citrate, pH 5.6
|
Resolution 1.60 Å R-free 0.221 |
| 6XBI Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW248 Deposited 2020-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
Chain B
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | GOL GLYCEROL × 2 NA SODIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；20% PEG3000, 0.1 M sodium citrate, pH 5.6
|
Resolution 1.70 Å R-free 0.217 |
| 6XCH Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Leupeptin Deposited 2020-06-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；BIS-TRIS pH=6.5, 20% PEG3350
|
Resolution 2.20 Å R-free 0.237 |
| 6XDH Crystal Structure of NendoU (Uridylate-specific endoribonuclease, nsp15) from Betacoronavirus SARS-CoV-2 Deposited 2020-06-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
6453–6798（346 aa）
Fragment：BewuA.18928.a.MX151
|
Not recorded | ACT ACETATE ION × 3 CIT CITRIC ACID × 3 FMT FORMIC ACID × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；BewuA.18928.a.MX151.PW38806 at 36 mg/ml mixed 1:1 with Morpheus(G3): 10% (w/v) PEG 4000, 20% (v/v) glycerol, 0.1 M MES/imidazole, pH=6.5, 0.02 M of each sodium formate, ammonium acetate, trisodium citrate, sodium potassium l-tartrate, sodium oxamate. Tray: 315968g8, puck: teq6-3.
|
Resolution 2.35 Å R-free 0.182 |
| 6XDH Crystal Structure of NendoU (Uridylate-specific endoribonuclease, nsp15) from Betacoronavirus SARS-CoV-2 Deposited 2020-06-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain B
6453–6798（346 aa）
Fragment：BewuA.18928.a.MX151
|
Not recorded | ACT ACETATE ION × 6 CIT CITRIC ACID × 3 FMT FORMIC ACID × 9 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；BewuA.18928.a.MX151.PW38806 at 36 mg/ml mixed 1:1 with Morpheus(G3): 10% (w/v) PEG 4000, 20% (v/v) glycerol, 0.1 M MES/imidazole, pH=6.5, 0.02 M of each sodium formate, ammonium acetate, trisodium citrate, sodium potassium l-tartrate, sodium oxamate. Tray: 315968g8, puck: teq6-3.
|
Resolution 2.35 Å R-free 0.182 |
| 6XEZ Structure of SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC Deposited 2020-06-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
|
Not recorded | ZN ZINC ION × 8 MG MAGNESIUM ION × 3 ADP ADENOSINE-5'-DIPHOSPHATE × 3 1N7 CHAPSO × 3 AF3 ALUMINUM FLUORIDE × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.50 Å |
| 6XFN Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with UAW243 Deposited 2020-06-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；20% PEG3000, 0.1 M sodium citrate, pH 5.6
|
Resolution 1.70 Å R-free 0.228 |
| 6XG3 The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, at room temperature Deposited 2020-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Mutation：C111S | ZN ZINC ION × 1 PO4 PHOSPHATE ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；277 K；0.1 M acetate buffer, 0.8 NaH2PO4/1.2 M K2HPO4
|
Resolution 2.48 Å R-free 0.193 |
| 6XG3 The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, at room temperature Deposited 2020-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1564–1878（315 aa）
|
Mutation：C111S | ZN ZINC ION × 2 PO4 PHOSPHATE ION × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；277 K；0.1 M acetate buffer, 0.8 NaH2PO4/1.2 M K2HPO4
|
Resolution 2.48 Å R-free 0.193 |
| 6XHM Covalent complex of SARS-CoV-2 main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide Deposited 2020-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；Precipitant: 25.0 %w/v (25.0 uL of stock 50.0 %w/v) PEG 1500, Buffer: 0.1 M (5.0 uL of stock 1.0 M) MMT (pH 4.00)
|
Resolution 1.41 Å R-free 0.210 |
| 6XHU Room temperature X-ray crystallography reveals oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL Mpro: Insights for enzyme mechanism and drug design Deposited 2020-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain C
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；18% PEG 3350, 0.1 M BisTris pH 6.0
|
Resolution 1.80 Å R-free 0.246 |
| 6XIP The 1.5 A Crystal Structure of the Co-factor Complex of NSP7 and the C-terminal Domain of NSP8 from SARS CoV-2 Deposited 2020-06-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3860–3942（83 aa）
Chain B
4019–4140（122 aa）
Chain C
3860–3942（83 aa）
Chain D
4019–4140（122 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；0.2 M magnesium chloride hexahydrate, 0.1 M BIS-TRIS pH 5.5, 25% w/v polyethylene glycol 3350
|
Resolution 1.50 Å R-free 0.199 |
| 6XKF The crystal structure of 3CL MainPro of SARS-CoV-2 with oxidized Cys145 (Sulfenic acid cysteine). Deposited 2020-06-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.15M ammonium sulfate,0.1M Tris,15% PEG4000
|
Resolution 1.80 Å R-free 0.239 |
| 6XKH THE 1.28A CRYSTAL STRUCTURE OF 3CL MAINPRO OF SARS-COV-2 WITH OXIDIZED C145 (sulfinic acid cysteine) Deposited 2020-06-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | EDO 1,2-ETHANEDIOL × 4 FMT FORMIC ACID × 8 ACT ACETATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；289 K；0.1 M Tris,
15% (w/v) PEG6000
|
Resolution 1.28 Å R-free 0.175 |
| 6XKM Room Temperature Structure of SARS-CoV-2 NSP10/NSP16 Methyltransferase in a Complex with SAM Determined by Fixed-Target Serial Crystallography Deposited 2020-06-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | CL CHLORIDE ION × 1 SAM S-ADENOSYLMETHIONINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 6.5；295 K；Protein: 4.0 mg/ml (NSP10/NSP16 1:1), 0.15 M NaCl, 0.01 M Tris-HCl, 2 mM SAM, 1 mM TCEP, 5% Glycerol, pH 7.5.
Precipitation buffer: 0.1 M MES pH 6.5, 0.9 M NaF. Batch crystallization: 100 ul of protein mixed with 100 ul of precipitation buffer in 500 ul polypropylene tube.
|
Resolution 2.25 Å R-free 0.213 |
| 6XMK 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j Deposited 2020-06-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | QYS (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8；293 K；20% (w/v) PEG 6000, 100 mM Tris, 200 mM NaCl
|
Resolution 1.70 Å R-free 0.212 |
| 6XOA The crystal structure of 3CL MainPro of SARS-CoV-2 with C145S mutation Deposited 2020-07-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：C145S Mutation：C145S | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.02 M sodium/potassium phosphate,
20% w/v PEG 3350
|
Resolution 2.10 Å R-free 0.251 |
| 6XOA The crystal structure of 3CL MainPro of SARS-CoV-2 with C145S mutation Deposited 2020-07-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Mutation：C145S Mutation：C145S | EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.02 M sodium/potassium phosphate,
20% w/v PEG 3350
|
Resolution 2.10 Å R-free 0.251 |
| 6XQB SARS-CoV-2 RdRp/RNA complex Deposited 2020-07-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.40 Å |
| 6XQS Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Telaprevir Deposited 2020-07-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | SV6 (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；287.15 K；18-22% PEG3350, 0.1 M Bis-Tris pH 7.0
|
Resolution 1.90 Å R-free 0.204 |
| 6XQT Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Narlaprevir Deposited 2020-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | NNA (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287.15 K；18-22% PEG3350, 0.1 M Bis-Tris pH 7.0
|
Resolution 2.30 Å R-free 0.277 |
| 6XQU Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Boceprevir Deposited 2020-07-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | U5G boceprevir (bound form) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287.15 K；18-22% PEG3350, 0.1 M Bis-Tris pH 7.0
|
Resolution 2.20 Å R-free 0.234 |
| 6XR3 X-ray Structure of SARS-CoV-2 main protease bound to GRL-024-20 at 1.45 A Deposited 2020-07-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | V7G N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.7 mM DTT, 0.7% MPD, 33 mM MES pH 6.0, 80 mM KCl, 15% PEG 10,000, 17 mM HEPES pH 7.5
|
Resolution 1.45 Å R-free 0.187 |
| 6Y2E Crystal structure of the free enzyme of the SARS-CoV-2 (2019-nCoV) main protease Deposited 2020-02-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.1 M MMT (DL-malic acid, MES and Tris base in the molar ratios 1:2:2), pH 7.0, 25% PEG 1,500
|
Resolution 1.75 Å R-free 0.222 |
| 6Y2F Crystal structure (monoclinic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b) Deposited 2020-02-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 O6K ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；10% PEG 200, 0.1 M bis-tris propane, pH 9.0, 18% PEG 8,000
|
Resolution 1.95 Å R-free 0.219 |
| 6Y84 SARS-CoV-2 main protease with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19) Deposited 2020-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；15% PEG 4000, 5% DMSO, 0.1M MES pH 6.5.
0.15 microlitre protein + 0.3 microlitre reservoir + 0.05 microlitre seed stock
|
Resolution 1.39 Å R-free 0.200 |
| 6YB7 SARS-CoV-2 main protease with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19). Deposited 2020-03-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 14 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；5% PEG 4000, 5% DMSO, 0.1M MES pH 6.5. 0.15 microlitre protein + 0.3 microlitre reservoir + 0.05 microlitre seed stock
|
Resolution 1.25 Å R-free 0.180 |
| 6YNQ Structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone. Deposited 2020-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | P6N (2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one × 2 DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
COUNTER-DIFFUSION；pH 7.5；291 K；Co-crystallization with the compounds was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 1.80 Å R-free 0.226 |
| 6YVF Structure of SARS-CoV-2 Main Protease bound to AZD6482. Deposited 2020-04-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A82 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid × 2 CL CHLORIDE ION × 4 DMS DIMETHYL SULFOXIDE × 8 PEG DI(HYDROXYETHYL)ETHER × 6 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
COUNTER-DIFFUSION；291 K；Co-crystallization with the compound was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days. Crystals were manually harvested and flash cooled in liquid nitrogen for subsequent X-ray diffraction data collection
|
Resolution 1.60 Å R-free 0.208 |
| 6YWK Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES Deposited 2020-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1194（170 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；33% BMW PgSmear, 0.1M MgCl2 and 0.1M HEPES 7.0
|
Resolution 2.20 Å R-free 0.214 |
| 6YWK Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES Deposited 2020-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1194（170 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；33% BMW PgSmear, 0.1M MgCl2 and 0.1M HEPES 7.0
|
Resolution 2.20 Å R-free 0.214 |
| 6YWK Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES Deposited 2020-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1025–1194（170 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 6 MG MAGNESIUM ION × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；33% BMW PgSmear, 0.1M MgCl2 and 0.1M HEPES 7.0
|
Resolution 2.20 Å R-free 0.214 |
| 6YWK Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES Deposited 2020-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1025–1194（170 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 11 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；33% BMW PgSmear, 0.1M MgCl2 and 0.1M HEPES 7.0
|
Resolution 2.20 Å R-free 0.214 |
| 6YWK Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES Deposited 2020-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1025–1194（170 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 MG MAGNESIUM ION × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；33% BMW PgSmear, 0.1M MgCl2 and 0.1M HEPES 7.0
|
Resolution 2.20 Å R-free 0.214 |
| 6YWL Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose Deposited 2020-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1194（170 aa）
|
Not recorded | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 EDO 1,2-ETHANEDIOL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293.15 K；27% PEG 4000, 0.2M sodium acetate pH 7, 0.1M tris 8.0
|
Resolution 2.50 Å R-free 0.223 |
| 6YWL Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose Deposited 2020-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1194（170 aa）
|
Not recorded | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293.15 K；27% PEG 4000, 0.2M sodium acetate pH 7, 0.1M tris 8.0
|
Resolution 2.50 Å R-free 0.223 |
| 6YWL Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose Deposited 2020-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1025–1194（170 aa）
|
Not recorded | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 EDO 1,2-ETHANEDIOL × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293.15 K；27% PEG 4000, 0.2M sodium acetate pH 7, 0.1M tris 8.0
|
Resolution 2.50 Å R-free 0.223 |
| 6YWL Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose Deposited 2020-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1025–1194（170 aa）
|
Not recorded | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293.15 K；27% PEG 4000, 0.2M sodium acetate pH 7, 0.1M tris 8.0
|
Resolution 2.50 Å R-free 0.223 |
| 6YWL Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose Deposited 2020-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1025–1194（170 aa）
|
Not recorded | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 EDO 1,2-ETHANEDIOL × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293.15 K；27% PEG 4000, 0.2M sodium acetate pH 7, 0.1M tris 8.0
|
Resolution 2.50 Å R-free 0.223 |
| 6YWM Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with MES Deposited 2020-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1194（170 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293.15 K；23% PEG 6000, 0.1M MgCl2, 5% Ethylene Glycol, 0.1M MES 6.0
|
Resolution 2.16 Å R-free 0.229 |
| 6YWM Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with MES Deposited 2020-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1194（170 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293.15 K；23% PEG 6000, 0.1M MgCl2, 5% Ethylene Glycol, 0.1M MES 6.0
|
Resolution 2.16 Å R-free 0.229 |
| 6YWM Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with MES Deposited 2020-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1025–1194（170 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 EDO 1,2-ETHANEDIOL × 4 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293.15 K；23% PEG 6000, 0.1M MgCl2, 5% Ethylene Glycol, 0.1M MES 6.0
|
Resolution 2.16 Å R-free 0.229 |
| 6YYT Structure of replicating SARS-CoV-2 polymerase Deposited 2020-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: octameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.90 Å |
| 6YZ1 The crystal structure of SARS-CoV-2 nsp10-nsp16 methyltransferase complex with Sinefungin Deposited 2020-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4263–4384（122 aa）
|
Not recorded | SFG SINEFUNGIN × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；300 nl protein: 150 nl well solution
100 mM MES pH 6.5,
200 mM NaCl,
10% w/v PEG 4000
|
Resolution 2.40 Å R-free 0.226 |
| 6Z2E Crystal structure of SARS-CoV-2 Mpro in complex with the activity-based probe, biotin-PEG(4)-Abu-Tle-Leu-Gln-vinylsulfone Deposited 2020-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain AAA
3264–3569（306 aa）
|
Not recorded | Q5T (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide × 2 CL CHLORIDE ION × 4 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293.15 K；0.12 M Ethylene glycols (0.3 M Diethylene glycol, 0.3 M Triethylene glycol, 0.3 M Tetraethylene glycol, 0.3 M Pentaethylene glycol), 0.1 M buffer system 2 (1.0 M Sodium HEPES, MOPS (acid), pH 7.5), pH 7.5, 30% Precipitant mix 3 (20% glycerol, 10% PEG 4000)
|
Resolution 1.70 Å R-free 0.243 |
| 6Z5T SARS-CoV-2 Macrodomain in complex with ADP-ribose Deposited 2020-05-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1197（174 aa）
|
Mutation：0 | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.775 M DL-Malic Acid pH 7.0
10 mM TCEP
|
Resolution 1.57 Å R-free 0.249 |
| 6Z5T SARS-CoV-2 Macrodomain in complex with ADP-ribose Deposited 2020-05-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1197（174 aa）
|
Mutation：0 | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.775 M DL-Malic Acid pH 7.0
10 mM TCEP
|
Resolution 1.57 Å R-free 0.249 |
| 6Z6I SARS-CoV-2 Macrodomain in complex with ADP-HPD Deposited 2020-05-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1197（174 aa）
|
Not recorded | A1R 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE × 2 EDO 1,2-ETHANEDIOL × 3 GOL GLYCEROL × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.9 M DL-Malic Acid
5% (v/v) glycerol
|
Resolution 2.00 Å R-free 0.279 |
| 6Z6I SARS-CoV-2 Macrodomain in complex with ADP-HPD Deposited 2020-05-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1197（174 aa）
|
Not recorded | A1R 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE × 1 EDO 1,2-ETHANEDIOL × 1 GOL GLYCEROL × 1 NA SODIUM ION × 1 MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.9 M DL-Malic Acid
5% (v/v) glycerol
|
Resolution 2.00 Å R-free 0.279 |
| 6Z6I SARS-CoV-2 Macrodomain in complex with ADP-HPD Deposited 2020-05-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1024–1197（174 aa）
|
Not recorded | A1R 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE × 2 EDO 1,2-ETHANEDIOL × 3 GOL GLYCEROL × 2 NA SODIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.9 M DL-Malic Acid
5% (v/v) glycerol
|
Resolution 2.00 Å R-free 0.279 |
| 6Z6I SARS-CoV-2 Macrodomain in complex with ADP-HPD Deposited 2020-05-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1024–1197（174 aa）
|
Not recorded | A1R 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE × 1 EDO 1,2-ETHANEDIOL × 6 GOL GLYCEROL × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.9 M DL-Malic Acid
5% (v/v) glycerol
|
Resolution 2.00 Å R-free 0.279 |
| 6Z72 SARS-CoV-2 Macrodomain in complex with ADP-HPM Deposited 2020-05-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1197（174 aa）
|
Not recorded | A3R Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol × 1 EDO 1,2-ETHANEDIOL × 3 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.775 M DL-Malic Acid pH 7.0
4.5% (v/v) ethylene glycol
200 mM potassium cyanate
|
Resolution 2.30 Å R-free 0.263 |
| 6Z72 SARS-CoV-2 Macrodomain in complex with ADP-HPM Deposited 2020-05-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1197（174 aa）
|
Not recorded | A3R Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol × 1 EDO 1,2-ETHANEDIOL × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.775 M DL-Malic Acid pH 7.0
4.5% (v/v) ethylene glycol
200 mM potassium cyanate
|
Resolution 2.30 Å R-free 0.263 |
| 6Z72 SARS-CoV-2 Macrodomain in complex with ADP-HPM Deposited 2020-05-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1024–1197（174 aa）
|
Not recorded | A3R Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol × 1 EDO 1,2-ETHANEDIOL × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.775 M DL-Malic Acid pH 7.0
4.5% (v/v) ethylene glycol
200 mM potassium cyanate
|
Resolution 2.30 Å R-free 0.263 |
| 6Z72 SARS-CoV-2 Macrodomain in complex with ADP-HPM Deposited 2020-05-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1024–1197（174 aa）
|
Not recorded | A3R Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol × 1 EDO 1,2-ETHANEDIOL × 1 NA SODIUM ION × 1 MLT D-MALATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.775 M DL-Malic Acid pH 7.0
4.5% (v/v) ethylene glycol
200 mM potassium cyanate
|
Resolution 2.30 Å R-free 0.263 |
| 6ZLW SARS-CoV-2 Nsp1 bound to the human 40S ribosomal subunit Deposited 2020-07-01 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 35 PDB declaration: 36-meric |
Chain i
1–180（180 aa）
|
Not recorded | ZN ZINC ION × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.60 Å |
| 6ZM7 SARS-CoV-2 Nsp1 bound to the human CCDC124-80S-EBP1 ribosome complex Deposited 2020-07-01 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 81 PDB declaration: 86-meric |
Chain CF
1–180（180 aa）
|
Not recorded | MG MAGNESIUM ION × 256 ZN ZINC ION × 8 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.70 Å |
| 6ZME SARS-CoV-2 Nsp1 bound to the human CCDC124-80S-eERF1 ribosome complex Deposited 2020-07-02 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 83 PDB declaration: 88-meric |
Chain CF
1–180（180 aa）
|
Not recorded | MG MAGNESIUM ION × 256 ZN ZINC ION × 8 SF4 IRON/SULFUR CLUSTER × 2 ADP ADENOSINE-5'-DIPHOSPHATE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.00 Å |
| 6ZMI SARS-CoV-2 Nsp1 bound to the human LYAR-80S ribosome complex Deposited 2020-07-02 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 81 PDB declaration: 86-meric |
Chain i
1–180（180 aa）
|
Not recorded | MG MAGNESIUM ION × 256 ZN ZINC ION × 8 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.60 Å |
| 6ZMO SARS-CoV-2 Nsp1 bound to the human LYAR-80S-eEF1a ribosome complex Deposited 2020-07-03 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 82 PDB declaration: 88-meric |
Chain i
1–180（180 aa）
|
Not recorded | MG MAGNESIUM ION × 256 ZN ZINC ION × 8 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.10 Å |
| 6ZMT SARS-CoV-2 Nsp1 bound to a pre-40S-like ribosome complex Deposited 2020-07-03 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 34 PDB declaration: 35-meric |
Chain i
1–180（180 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.00 Å |
| 6ZN5 SARS-CoV-2 Nsp1 bound to a pre-40S-like ribosome complex - state 2 Deposited 2020-07-06 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 35 PDB declaration: 36-meric |
Chain i
1–180（180 aa）
|
Not recorded | ZN ZINC ION × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.20 Å |
| 6ZOJ SARS-CoV-2-Nsp1-40S complex, composite map Deposited 2020-07-07 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 35 PDB declaration: 36-meric |
Chain j
1–180（180 aa）
|
Not recorded | MG MAGNESIUM ION × 166 ZN ZINC ION × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE
|
Resolution 2.80 Å |
| 6ZOK SARS-CoV-2-Nsp1-40S complex, focused on body Deposited 2020-07-07 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 21 PDB declaration: 22-meric |
Chain j
1–180（180 aa）
|
Not recorded | MG MAGNESIUM ION × 109 ZN ZINC ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE
|
Resolution 2.80 Å |
| 6ZON SARS-CoV-2 Nsp1 bound to a human 43S preinitiation ribosome complex - state 1 Deposited 2020-07-07 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 47 PDB declaration: 48-meric |
Chain J
1–180（180 aa）
|
Not recorded | ZN ZINC ION × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.00 Å |
| 6ZP4 SARS-CoV-2 Nsp1 bound to a human 43S preinitiation ribosome complex - state 2 Deposited 2020-07-08 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 52 PDB declaration: 54-meric |
Chain J
1–180（180 aa）
|
Not recorded | ZN ZINC ION × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.90 Å |
| 6ZPE Nonstructural protein 10 (nsp10) from SARS CoV-2 Deposited 2020-07-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
4263–4384（122 aa）
|
Not recorded | ZN ZINC ION × 2 GOL GLYCEROL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.1 M Bis-Tris pH 5.5, 2.17 M NaCl
|
Resolution 1.58 Å R-free 0.160 |
| 6ZRT Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir Deposited 2020-07-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 SV6 (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.75；291 K；100 mM MES pH 6.75
5% DMSO (V/V)
18% PEG 6000 (W/V)
300 uM Telaprevir
|
Resolution 2.10 Å R-free 0.237 |
| 6ZRU Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir Deposited 2020-07-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 U5G boceprevir (bound form) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.75；291 K；100 mM MES pH 6.75
5% DMSO (V/V)
16% PEG 6000 (W/V)
300 uM Boceprevir
|
Resolution 2.10 Å R-free 0.215 |
| 6ZSL Crystal structure of the SARS-CoV-2 helicase at 1.94 Angstrom resolution Deposited 2020-07-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8000, 0.03M Sodium nitrate, 0.03 Sodium phosphate
dibasic, 0.03M Ammonium sulfate, 0.05 M Na HEPES, 0.05 M MOPS
|
Resolution 1.94 Å R-free 0.253 |
| 6ZSL Crystal structure of the SARS-CoV-2 helicase at 1.94 Angstrom resolution Deposited 2020-07-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8000, 0.03M Sodium nitrate, 0.03 Sodium phosphate
dibasic, 0.03M Ammonium sulfate, 0.05 M Na HEPES, 0.05 M MOPS
|
Resolution 1.94 Å R-free 0.253 |
| 7A1U Structure of SARS-CoV-2 Main Protease bound to Fusidic Acid. Deposited 2020-08-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | FUA FUSIDIC ACID × 2 DMS DIMETHYL SULFOXIDE × 10 IMD IMIDAZOLE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；Co-crystallization with the compound was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days. Crystals were manually harvested and flash cooled in liquid nitrogen for subsequent X-ray diffraction data collection.
|
Resolution 1.67 Å R-free 0.204 |
| 7AAP Nsp7-Nsp8-Nsp12 SARS-CoV2 RNA-dependent RNA polymerase in complex with template:primer dsRNA and favipiravir-RTP Deposited 2020-09-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 3 POP PYROPHOSPHATE 2- × 1 GE6 [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-5-fluoranyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.50 Å |
| 7ABU Structure of SARS-CoV-2 Main Protease bound to RS102895 Deposited 2020-09-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | R6Q 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one × 2 IMD IMIDAZOLE × 2 DMS DIMETHYL SULFOXIDE × 12 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M MIB
25% PEG 1500
5% DMSO
|
Resolution 1.60 Å R-free 0.215 |
| 7ADW Structure of SARS-CoV-2 Main Protease bound to 2,4'-Dimethylpropiophenone. Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 R7Q 2-methyl-1-(4-methylphenyl)propan-1-one × 2 IMD IMIDAZOLE × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；Co-crystallization with the compounds was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 1.63 Å R-free 0.229 |
| 7AEG SARS-CoV-2 main protease in a covalent complex with SDZ 224015 derivative, compound 5 Deposited 2020-09-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；Mpro was thawed and diluted to 6 mg/ml using 20 mM Hepes pH 7.5, 50 mM NaCl. The ligand of interest was dissolved in DMSO to 10 mM and then diluted into the protein solution to a final concentration of 1 mM. The ligand was then allowed to incubate with the protein for two hours at room temperature prior to dispensing plates. The drop composition was 0.15 ul protein ligand solution, 0.3 ul 11% (v/v) PEG 4K, 0.1 M MES pH 6.5, and 0.05 ul Mpro crystal seed stock. The Mpro crystal seed stock was prepared by crushing Mpro crystals with a pipette tip, suspending them in 30% PEG 4K, 5% (v/v) DMSO, 0.1 M MES pH 6.5, and vortexing for 60 s with approximately 10 glass beads (1.0 mm diameter, BioSpec products). Reservoir solution was 11pc (v/v) PEG 4K, 5pc (v/v) DMSO, 0.1 M MES pH 6.5. Crystals were grown using the sitting drop vapor diffusion method at 20 degrees C and appeared within 24 hours, reaching full size within 36 hours.
|
Resolution 1.70 Å R-free 0.202 |
| 7AEH SARS-CoV-2 main protease in a covalent complex with a pyridine derivative of ABT-957, compound 1 Deposited 2020-09-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 R8H (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；Mpro was thawed and diluted to 6 mg/ml using 20 mM Hepes pH 7.5, 50 mM NaCl. The ligand of interest was dissolved in DMSO to 10 mM and then diluted into the protein solution to a final concentration of 1 mM. The ligand was then allowed to incubate with the protein for two hours at room temperature prior to dispensing plates. The drop composition was 0.15 ul protein ligand solution, 0.3 ul 11% (v/v) PEG 4K, 0.1 M MES pH 6.5, and 0.05 ul Mpro crystal seed stock. The Mpro crystal seed stock was prepared by crushing Mpro crystals with a pipette tip, suspending them in 30% PEG 4K, 5% (v/v) DMSO, 0.1 M MES pH 6.5, and vortexing for 60 s with approximately 10 glass beads (1.0 mm diameter, BioSpec products). Reservoir solution was 11pc (v/v) PEG 4K, 5pc (v/v) DMSO, 0.1 M MES pH 6.5. Crystals were grown using the sitting drop vapor diffusion method at 20 degrees C and appeared within 24 hours, reaching full size within 36 hours.
|
Resolution 1.30 Å R-free 0.173 |
| 7AF0 Structure of SARS-CoV-2 Main Protease bound to Ipidacrine. Deposited 2020-09-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 R9W 2,3,5,6,7,8-hexahydro-1~{H}-cyclopenta[b]quinolin-9-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
COUNTER-DIFFUSION；291 K；Co-crystallization with the compounds was achieved by equilibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1 mMEDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB, pH 7.5, containing 25% w/w PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To obtain well-diffracting crystals in a reproducible way seeding was applied for crystal growth. Crystals appeared within a few hours and reached their final size after 2 - 3 days. Crystals were manually harvested and flash-frozen in liquid nitrogen for subsequent X-ray diffraction data collection.
|
Resolution 1.70 Å R-free 0.225 |
| 7AGA Structure of SARS-CoV-2 Main Protease bound to AT7519 Deposited 2020-09-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | LZE 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide × 2 CL CHLORIDE ION × 4 DMS DIMETHYL SULFOXIDE × 16 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；Co-crystallization with the compound was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days. Crystals were manually harvested and flash cooled in liquid nitrogen for subsequent X-ray diffraction data collection.
|
Resolution 1.68 Å R-free 0.223 |
| 7AHA Structure of SARS-CoV-2 Main Protease bound to Maleate. Deposited 2020-09-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 4 DMS DIMETHYL SULFOXIDE × 12 SIN SUCCINIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；Co-crystallization with the compound was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days. Crystals were manually harvested and flash cooled in liquid nitrogen for subsequent X-ray diffraction data collection.
|
Resolution 1.68 Å R-free 0.201 |
| 7AK4 Structure of SARS-CoV-2 Main Protease bound to Tretazicar. Deposited 2020-09-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain AA
3264–3569（306 aa）
|
Not recorded | CB1 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE × 2 DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 7.5；282 K；25% PEG 1.500, 0.1 M MIB pH 7.5, 5% DMSO
|
Resolution 1.63 Å R-free 0.221 |
| 7AKU Structure of SARS-CoV-2 Main Protease bound to Calpeptin. Deposited 2020-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
COUNTER-DIFFUSION；291 K；Co-crystallization with the compound was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days. Crystals were manually harvested and flash cooled in liquid nitrogen for subsequent X-ray diffraction data collection
|
Resolution 2.50 Å R-free 0.235 |
| 7ALH Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup C2). Deposited 2020-10-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Na Acetate, 20% PEG 3350
|
Resolution 1.65 Å R-free 0.189 |
| 7ALI Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup P2(1)). Deposited 2020-10-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Na Acetate, 20% PEG 3350
|
Resolution 1.65 Å R-free 0.217 |
| 7AMJ Structure of SARS-CoV-2 Main Protease bound to PD 168568. Deposited 2020-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 DMS DIMETHYL SULFOXIDE × 14 RMZ (3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；Co-crystallization with the compound was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days. Crystals were manually harvested and flash cooled in liquid nitrogen for subsequent X-ray diffraction data collection.
|
Resolution 1.59 Å R-free 0.210 |
| 7ANS Structure of SARS-CoV-2 Main Protease bound to Adrafinil. Deposited 2020-10-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 RNW 2-[(diphenylmethyl)-oxidanyl-$l^{3}-sulfanyl]-~{N}-oxidanyl-ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
COUNTER-DIFFUSION；pH 7.5；291 K；Co-crystallization with the compounds was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 1.70 Å R-free 0.211 |
| 7AOL Structure of SARS-CoV-2 Main Protease bound to Climbazole Deposited 2020-10-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 IMD IMIDAZOLE × 2 RQH (1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；291 K；25% PEG 1500
5% DMSO
0.1 M MIB pH 7.5
|
Resolution 1.47 Å R-free 0.192 |
| 7AP6 Structure of SARS-CoV-2 Main Protease bound to MUT056399. Deposited 2020-10-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | RQN 4-(4-ethyl-5-fluoranyl-2-oxidanyl-phenoxy)-3-fluoranyl-benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
COUNTER-DIFFUSION；pH 7.5；291 K；Co-crystallization with the compounds was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 1.78 Å R-free 0.237 |
| 7APH Structure of SARS-CoV-2 Main Protease bound to Tofogliflozin. Deposited 2020-10-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain AA
3264–3569（306 aa）
|
Not recorded | RT2 Tofogliflozin × 2 DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 7.5；282 K；25% PEG 1500, 0.1M MIB, 5% DMSO
|
Resolution 1.65 Å R-free 0.266 |
| 7AQE Structure of SARS-CoV-2 Main Protease bound to UNC-2327 Deposited 2020-10-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 DMS DIMETHYL SULFOXIDE × 6 RV5 N-1,2,3-Benzothiadiazol-6-yl-N'-[2-oxo-2-(1-piperidinyl)ethyl]urea also called unc-2327 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；25% PEG1500, 5% DMSO, 0.1 M MIB Buffer
|
Resolution 1.39 Å R-free 0.223 |
| 7AQI Structure of SARS-CoV-2 Main Protease bound to Ifenprodil Deposited 2020-10-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | QEL 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol × 2 DMS DIMETHYL SULFOXIDE × 4 IMD IMIDAZOLE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
COUNTER-DIFFUSION；pH 7.5；291 K；Co-crystallization with the compounds was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 1.70 Å R-free 0.266 |
| 7AQJ Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate. Deposited 2020-10-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | S7H 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione × 2 RV8 Triglycidyl isocyanurate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
COUNTER-DIFFUSION；pH 7.5；291 K；Co-crystallization with the compounds was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 2.59 Å R-free 0.260 |
| 7AR5 Structure of apo SARS-CoV-2 Main Protease with small beta angle, space group C2. Deposited 2020-10-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；Co-crystallization with the compound was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MMT buffer (1:2:2 molar ratio of malic acid, MES, and Tris), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days. Crystals were manually harvested and flash cooled in liquid nitrogen for subsequent X-ray diffraction data collection.
|
Resolution 1.40 Å R-free 0.214 |
| 7AR6 Structure of apo SARS-CoV-2 Main Protease with large beta angle, space group C2. Deposited 2020-10-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 DMS DIMETHYL SULFOXIDE × 12 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；Co-crystallization with the compound was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days. Crystals were manually harvested and flash cooled in liquid nitrogen for subsequent X-ray diffraction data collection.
|
Resolution 1.40 Å R-free 0.190 |
| 7ARF Structure of SARS-CoV-2 Main Protease bound to thioglucose. Deposited 2020-10-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RVW (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol × 2 DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；Co-crystallization with the compounds was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 2.00 Å R-free 0.253 |
| 7AU4 Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 3 Deposited 2020-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 RY5 (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.25；293 K；100 nL protein (8.3 mg/mL, 50 mM Tris pH 8.0, 300 mM NaCl), 50 nL seeds, 450 nL reservoir (100 mM Tris pH 8.25, 5% DMSO, 12.5% PEG4K).
Soaking: 100 mM Tris pH 8.25, 10 mM compound, 5% DMSO, 10% PEG300, 20% PEG3K, RT, 2 h.
|
Resolution 1.82 Å R-free 0.214 |
| 7AVD Structure of SARS-CoV-2 Main Protease bound to SEN1269 ligand Deposited 2020-11-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 S1W 3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
COUNTER-DIFFUSION；pH 7.5；291 K；Co-crystallization with the compounds was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 1.80 Å R-free 0.239 |
| 7AWR Structure of SARS-CoV-2 Main Protease bound to Tegafur Deposited 2020-11-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | S7W TEGAFUR × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；PEG 1500 25%, 0.1 M MIB Buffer pH 7.5, 5% DMSO
|
Resolution 1.34 Å R-free 0.192 |
| 7AWS Structure of SARS-CoV-2 Main Protease bound to TH-302. Deposited 2020-11-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | S8E (1-methyl-2-nitro-1H-imidazol-5-yl)methyl (R)-N-(2-bromoethyl)-N'-ethylphosphorodiamidate × 2 DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；Co-crystallization with the compounds was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 1.81 Å R-free 0.238 |
| 7AWU Structure of SARS-CoV-2 Main Protease bound to LSN2463359. Deposited 2020-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | S8B ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
COUNTER-DIFFUSION；pH 7.5；291 K；Co-crystallization with the compounds was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 2.07 Å R-free 0.258 |
| 7AWW Structure of SARS-CoV-2 Main Protease bound to Clonidine Deposited 2020-11-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | CLU 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE × 2 DMS DIMETHYL SULFOXIDE × 14 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；PEG 1500 25%, 0.1 M MIB pH 7.5, 5% DMSO
|
Resolution 1.65 Å R-free 0.220 |
| 7AX6 Structure of SARS-CoV-2 Main Protease bound to Glutathione isopropyl ester Deposited 2020-11-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | S8H (2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid × 2 DMS DIMETHYL SULFOXIDE × 4 IMD IMIDAZOLE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；291 K；25% peg 1500, 5% dmso, 0.1 M MIB
|
Resolution 1.95 Å R-free 0.248 |
| 7AXM Structure of SARS-CoV-2 Main Protease bound to Pelitinib Deposited 2020-11-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 93J (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide × 2 IMD IMIDAZOLE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；291 K；0.1 M MIB pH 7.5, 25% PEG1500, 5% DMSO
|
Resolution 1.40 Å R-free 0.209 |
| 7AXO Structure of SARS-CoV-2 Main Protease bound to AR-42. Deposited 2020-11-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 QCP AR-42 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
COUNTER-DIFFUSION；pH 7.5；291 K；Co-crystallization with the compounds was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 1.65 Å R-free 0.201 |
| 7AY7 Structure of SARS-CoV-2 Main Protease bound to Isofloxythepin Deposited 2020-11-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | S8T 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine × 4 DMS DIMETHYL SULFOXIDE × 6 IMD IMIDAZOLE × 2 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；291 K；25% PEG1500, 5% DMSO, 0.1 M MIB pH 7.5
|
Resolution 1.55 Å R-free 0.195 |
| 7B2J Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 5 Deposited 2020-11-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimer |
Chain A
3264–3569（306 aa）
|
Not recorded | SQ2 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one × 2 PEG DI(HYDROXYETHYL)ETHER × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.75；293 K；100 nL protein (8.3 mg/mL, 50 mM Tris pH 8.0, 300 mM NaCl), 50 nL seeds, 450 nL reservoir (200 mM HEPES pH 7.75, 5% DMSO, 12.5% PEG4K).
Soaking: 200 mM HEPES pH 7.75, 15 mM compound, 7.5% DMSO, 10% PEG300, 20% PEG3K, RT, 2 h.
|
Resolution 1.55 Å R-free 0.203 |
| 7B2U Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 1 Deposited 2020-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimer |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | SQ5 (5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione × 2 DMS DIMETHYL SULFOXIDE × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.75；293 K；100 nL protein (8.3 mg/mL, 50 mM Tris pH 8.0, 300 mM NaCl), 50 nL seeds, 450 nL reservoir (200 mM HEPES pH 7.75, 5% DMSO, 12.5% PEG4K).
Soaking: 200 mM HEPES pH 7.75, 10 mM compound, 5% DMSO, 10% PEG300, 20% PEG3K, RT, 2 h.
|
Resolution 1.55 Å R-free 0.246 |
| 7B3B Structure of elongating SARS-CoV-2 RNA-dependent RNA polymerase with Remdesivir at position -3 (structure 1) Deposited 2020-11-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 3 PDB declaration: pentameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.10 Å |
| 7B3C Structure of elongating SARS-CoV-2 RNA-dependent RNA polymerase with Remdesivir at position -4 (structure 2) Deposited 2020-11-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 3 PDB declaration: pentameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.40 Å |
| 7B3D Structure of elongating SARS-CoV-2 RNA-dependent RNA polymerase with AMP at position -4 (structure 3) Deposited 2020-11-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 3 PDB declaration: pentameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.80 Å |
| 7B3E Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 Deposited 2020-11-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimer |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 10 CL CHLORIDE ION × 1 MYC 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M DL-Glutamic acid monohydrate, 0.1M DL-Alanine, 0.1M Glycine, 0.1M DL-Lysine monohydrochloride, 0.1M DL-Serine, 0.1M HEPES/MOPS pH 7.5, 20% v/v Ethylene glycol; 10 % w/v PEG 8000
|
Resolution 1.77 Å R-free 0.204 |
| 7B5Z Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 6 Deposited 2020-12-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 SYH 2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.75；293 K；100 nL protein (8.3 mg/mL, 50 mM Tris pH 8.0, 300 mM NaCl), 50 nL seeds, 450 nL reservoir (200 mM HEPES pH 7.75, 5% DMSO, 12.5% PEG4K).
Soaking: 200 mM HEPES pH 7.75, 12.5 mM compound, 5% DMSO, 10% PEG300, 20% PEG3K, RT, 2 h.
|
Resolution 1.65 Å R-free 0.196 |
| 7B77 Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 8 Deposited 2020-12-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 T0W 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.75；293 K；100 nL protein (8.3 mg/mL, 50 mM Tris pH 8.0, 300 mM NaCl), 50 nL seeds, 450 nL reservoir (200 mM HEPES pH 7.75, 5% DMSO, 12.5% PEG4K).
Soaking: 200 mM HEPES pH 7.75, 12.5 mM compound, 5% DMSO, 10% PEG300, 20% PEG3K, RT, 2 h.
|
Resolution 1.60 Å R-free 0.214 |
| 7B83 Structure of SARS-CoV-2 Main Protease bound to pyrithione zinc Deposited 2020-12-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | PK8 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene × 2 IMD IMIDAZOLE × 2 DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
COUNTER-DIFFUSION；291 K；Co-crystallization with the compounds was achieved mixing 0.23 uL of protein solution (6.25 mg/mL) in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT/TCEP (respectively), 1 mM EDTA, and 150 mM NaCl with 0.22 uL of reservoir solution consisting of 100 mM MIB, pH 7.5, containing 25% w/w PEG 1500 and 5% (v/v) DMSO, and 0.05 uL of a micro-seed crystal suspension. This growth solution was equilibrated by sitting drop vapor diffusion against 40 uL reservoir solution.
Prior to crystallization 125 nL droplets of 10 mM compound solutions from the two libraries in DMSO were applied to the wells of SwissCI 96-well plates (2-well or 3-well low profile, respectively) and subsequently dried in vacuum. Taking the crystallization drop volume into account this resulted in a final compound concentration of 2.5 mM and a molar ratio of 13.6 of compound to protein. To obtain well-diffracting crystals in a reproducible way micro-seeding was applied for crystal growth. Crystals appeared within a few hours and reached their final size (200x100x10 um3) after 2 - 3 days. Crystals were manually harvested and flash-frozen in liquid nitrogen for subsequent X-ray diffraction data collection.
|
Resolution 1.80 Å R-free 0.207 |
| 7BAJ Crystal structure of ligand-free SARS-CoV-2 main protease Deposited 2020-12-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；200mM ammonium chloride, 5%glycerol and 18% polyethylene glycol mw. 3350
|
Resolution 1.65 Å R-free 0.207 |
| 7BAK Crystal structure of SARS-CoV-2 main protease treated with ebselen Deposited 2020-12-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | SE SELENIUM ATOM × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；200mM ammonium chloride, 5%glycerol and 16% polyethylene glycol mw.3350
|
Resolution 2.05 Å R-free 0.219 |
| 7BAL Crystal structure of SARS-CoV-2 main protease treated with ebselen derivative of MR6-31-2 Deposited 2020-12-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | SE SELENIUM ATOM × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；200mM ammonium chloride, 5%glycerol and 20% polyethylene glycol mw. 3350
|
Resolution 1.85 Å R-free 0.249 |
| 7BB2 Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.6A resolution (spacegroup P2(1)2(1)2(1)) Deposited 2020-12-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 14 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M D-Glucose, 0.1M D-Mannose, 0.1M D-Galactose, 0.1M L-Fucose, 0.1M D-Xylose, 0.1M N-Acetyl-D-Glucosamine, 0.1 M Imidazole/MES monohydrate (acid) pH 6.5, 20% v/v Ethylene glycol, 10 % w/v PEG 8000
|
Resolution 1.60 Å R-free 0.189 |
| 7BE7 Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. Deposited 2020-12-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide × 2 EDO 1,2-ETHANEDIOL × 13 PEG DI(HYDROXYETHYL)ETHER × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.12M Ethylene glycols (Diethylene glycol; Triethylene glycol; Tetraethylene glycol; Pentaethylene glycol) 0.1M Tris/BICINE pH 8.5, 20% v/v PEG 500 MME; 10 % w/v PEG 20000
|
Resolution 1.68 Å R-free 0.201 |
| 7BF3 Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1194（170 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 ADN ADENOSINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；33% broad-molecular-weight PEG smears, 0.1 M MgCl2, 0.1 M tris, pH 7.0
|
Resolution 2.00 Å R-free 0.217 |
| 7BF3 Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1194（170 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 ADN ADENOSINE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；33% broad-molecular-weight PEG smears, 0.1 M MgCl2, 0.1 M tris, pH 7.0
|
Resolution 2.00 Å R-free 0.217 |
| 7BF3 Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1025–1194（170 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；33% broad-molecular-weight PEG smears, 0.1 M MgCl2, 0.1 M tris, pH 7.0
|
Resolution 2.00 Å R-free 0.217 |
| 7BF3 Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1025–1194（170 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；33% broad-molecular-weight PEG smears, 0.1 M MgCl2, 0.1 M tris, pH 7.0
|
Resolution 2.00 Å R-free 0.217 |
| 7BF3 Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1025–1194（170 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；33% broad-molecular-weight PEG smears, 0.1 M MgCl2, 0.1 M tris, pH 7.0
|
Resolution 2.00 Å R-free 0.217 |
| 7BF4 Crystal structure of SARS-CoV-2 macrodomain in complex with GMP Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1194（170 aa）
|
Not recorded | 5GP GUANOSINE-5'-MONOPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.3；293.15 K；30% PEG 4000, 0.2 M sodium acetate, 0.1 MgCl2, 0.1 M tris, pH 8.3
|
Resolution 1.55 Å R-free 0.174 |
| 7BF5 Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP) Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1194（170 aa）
|
Not recorded | MG MAGNESIUM ION × 1 A2R [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；30% broad-molecular-weight PEG smears, 0.1 M MgCl2, 0.1 M tris, pH 7.0
|
Resolution 2.05 Å R-free 0.217 |
| 7BF5 Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP) Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1194（170 aa）
|
Not recorded | A2R [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；30% broad-molecular-weight PEG smears, 0.1 M MgCl2, 0.1 M tris, pH 7.0
|
Resolution 2.05 Å R-free 0.217 |
| 7BF5 Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP) Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1025–1194（170 aa）
|
Not recorded | MG MAGNESIUM ION × 1 A2R [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；30% broad-molecular-weight PEG smears, 0.1 M MgCl2, 0.1 M tris, pH 7.0
|
Resolution 2.05 Å R-free 0.217 |
| 7BF5 Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP) Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1025–1194（170 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；30% broad-molecular-weight PEG smears, 0.1 M MgCl2, 0.1 M tris, pH 7.0
|
Resolution 2.05 Å R-free 0.217 |
| 7BF5 Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP) Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1025–1194（170 aa）
|
Not recorded | MG MAGNESIUM ION × 1 A2R [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；30% broad-molecular-weight PEG smears, 0.1 M MgCl2, 0.1 M tris, pH 7.0
|
Resolution 2.05 Å R-free 0.217 |
| 7BF6 Crystal structure of SARS-CoV-2 macrodomain in complex with remdesivir metabolite GS-441524 Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1194（170 aa）
|
Not recorded | U08 (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.3；293.15 K；30% PEG 4000, 0.2 M sodium acetate, 0.1 M tris, pH 8.3
|
Resolution 2.15 Å R-free 0.226 |
| 7BF6 Crystal structure of SARS-CoV-2 macrodomain in complex with remdesivir metabolite GS-441524 Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1194（170 aa）
|
Not recorded | U08 (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.3；293.15 K；30% PEG 4000, 0.2 M sodium acetate, 0.1 M tris, pH 8.3
|
Resolution 2.15 Å R-free 0.226 |
| 7BF6 Crystal structure of SARS-CoV-2 macrodomain in complex with remdesivir metabolite GS-441524 Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1025–1194（170 aa）
|
Not recorded | U08 (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.3；293.15 K；30% PEG 4000, 0.2 M sodium acetate, 0.1 M tris, pH 8.3
|
Resolution 2.15 Å R-free 0.226 |
| 7BFB Crystal structure of ebselen covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. Deposited 2021-01-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 9JT N-phenyl-2-selanylbenzamide × 5 EDO 1,2-ETHANEDIOL × 7 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.12M alcohols (1,6-Hexanediol; 1-Butanol; 1,2-Propanediol; 2-Propanol; 1,4-Butanediol; 1,3-Propanediol), 0.1M Hepes/MOPS pH 7.5, 20% v/v PEG 500 MME, 10 % w/v PEG 20000
|
Resolution 2.05 Å R-free 0.199 |
| 7BGP Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in absence of DTT. Deposited 2021-01-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 10 ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide × 2 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.12M Ethylene glycols (Diethylene glycol; Triethylene glycol; Tetraethylene glycol; Pentaethylene glycol) 0.1M Tris/BICINE pH 8.5, 20% v/v PEG 500 MME; 10 % w/v PEG 20000
|
Resolution 1.68 Å R-free 0.201 |
| 7BIJ Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 13 Deposited 2021-01-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain AAA
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TU8 (3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.75；293 K；100 nL protein (8.3 mg/mL, 50 mM Tris pH 8.0, 300 mM NaCl), 50 nL seeds, 450 nL reservoir (200 mM HEPES pH 7.75, 5% DMSO, 12.5% PEG4K).
Soaking: 200 mM HEPES pH 7.75, 12.5 mM compound, 5% DMSO, 10% PEG300, 20% PEG3K, RT, 2 h.
|
Resolution 1.47 Å R-free 0.212 |
| 7BQ7 Crystal structure of 2019-nCoV nsp16-nsp10 complex Deposited 2020-03-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.4 M Magnesium formate dihydrate, 0.1 M Sodium acetate trihydrate pH 4.6
|
Resolution 2.37 Å R-free 0.208 |
| 7BQY THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN INHIBITOR N3 at 1.7 angstrom Deposited 2020-03-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；293 K；2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.70 Å R-free 0.226 |
| 7BTF SARS-CoV-2 RNA-dependent RNA polymerase in complex with cofactors in reduced condition Deposited 2020-04-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.95 Å |
| 7BUY The crystal structure of COVID-19 main protease in complex with carmofur Deposited 2020-04-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | JRY hexylcarbamic acid × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293.15 K；5% polyethylene glycol (PEG) 6000, 3% DMSO, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml
|
Resolution 1.60 Å R-free 0.201 |
| 7BV1 Cryo-EM structure of the apo nsp12-nsp7-nsp8 complex Deposited 2020-04-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.80 Å |
| 7BV2 The nsp12-nsp7-nsp8 complex bound to the template-primer RNA and triphosphate form of Remdesivir(RTP) Deposited 2020-04-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 3 PDB declaration: pentameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
|
Not recorded | ZN ZINC ION × 2 POP PYROPHOSPHATE 2- × 1 MG MAGNESIUM ION × 2 F86 [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.50 Å |
| 7BW4 Structure of the RNA-dependent RNA polymerase from SARS-CoV-2 Deposited 2020-04-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
4402–5324（923 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.70 Å |
| 7BZF COVID-19 RNA-dependent RNA polymerase post-translocated catalytic complex Deposited 2020-04-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.26 Å |
| 7C2I Crystal structure of nsp16-nsp10 heterodimer from SARS-CoV-2 in complex with SAM (with additional SAM during crystallization) Deposited 2020-05-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Fragment：nsp16
Chain B
4254–4392（139 aa）
Fragment：nsp10
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；0.4 M Sodium malonate, 0.1 M MES, and 0.5% w/v PEG 10000.
|
Resolution 2.50 Å R-free 0.209 |
| 7C2J Crystal structure of nsp16-nsp10 heterodimer from SARS-CoV-2 in complex with SAM (without additional SAM during crystallization) Deposited 2020-05-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Fragment：nsp16
Chain B
4254–4392（139 aa）
Fragment：nsp10
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.1 M MES and 12 % w/v PEG 20000.
|
Resolution 2.80 Å R-free 0.235 |
| 7C2K COVID-19 RNA-dependent RNA polymerase pre-translocated catalytic complex Deposited 2020-05-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.93 Å |
| 7C2Q The crystal structure of COVID-19 main protease in the apo state Deposited 2020-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3561（296 aa）
Chain B
3266–3561（296 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；293 K；0.1M HEPES pH 7.5, 4% PEG 8000
|
Resolution 1.93 Å R-free 0.265 |
| 7C2Y The crystal structure of COVID-2019 main protease in the apo state Deposited 2020-05-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3561（298 aa）
Chain B
3264–3561（298 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；293 K；0.1M HEPES sodium pH 7.5, 10% Propanol ,20% PEG 4000
|
Resolution 1.91 Å R-free 0.262 |
| 7C6S Crystal structure of the SARS-CoV-2 main protease complexed with Boceprevir Deposited 2020-05-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | U5G boceprevir (bound form) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；20% PEG5000,0.1 M BIS-TRIS
|
Resolution 1.60 Å R-free 0.222 |
| 7C6U Crystal structure of SARS-CoV-2 complexed with GC376 Deposited 2020-05-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；0.1 M MES monohydrate pH 6.0, 14% w/v Polyethylene glycol 4000
|
Resolution 2.00 Å R-free 0.251 |
| 7C7P Crystal structure of the SARS-CoV-2 main protease in complex with Telaprevir Deposited 2020-05-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | SV6 (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；13% PEG4000, 0.1 M MES pH6.0
|
Resolution 1.74 Å R-free 0.216 |
| 7C8B Crystal structure of the SARS-CoV-2 main protease in complex with Z-VAD(OMe)-FMK Deposited 2020-05-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；11% PEG 4000, 0.1M MES pH 6.5
|
Resolution 2.20 Å R-free 0.230 |
| 7C8R Complex Structure of SARS-CoV-2 3CL Protease with TG-0203770 Deposited 2020-06-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | TG3 ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4；293 K；10% PEG 4000, 0.1 M sodium acetate trihydrate, pH 4.0.
|
Resolution 2.30 Å R-free 0.248 |
| 7C8T Complex Structure of SARS-CoV-2 3CL Protease with TG-0205221 Deposited 2020-06-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | NOL N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 3.5；293 K；14% PEG 1,000, 0.1 M citric acid, pH 3.5.
|
Resolution 2.05 Å R-free 0.233 |
| 7C8U The crystal structure of COVID-19 main protease in complex with GC376 Deposited 2020-06-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.2M Lithium chloride, 0.1M Hepes pH 7, 20% w/v PEG 6000
|
Resolution 2.35 Å R-free 0.273 |
| 7CA8 The crystal structure of COVID-19 main protease in complex with an inhibitor Shikonin Deposited 2020-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3561（298 aa）
Chain B
3264–3561（298 aa）
|
Not recorded | FNO 2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1M HEPES 7.5, 20% PEG 10000
|
Resolution 2.45 Å R-free 0.279 |
| 7CAM SARS-CoV-2 main protease (Mpro) apo structure (space group P212121) Deposited 2020-06-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M BICINE, 20% w/v Polyethylene glycol 10,000
|
Resolution 2.85 Å R-free 0.309 |
| 7CB7 1.7A resolution structure of SARS-CoV-2 main protease (Mpro) in complex with broad-spectrum coronavirus protease inhibitor GC376 Deposited 2020-06-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | NA SODIUM ION × 1 K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 B1S (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M Bis-Tris propane, 0.02 M sodium/potassium phosphate, 20% (w/v) PEG3350
|
Resolution 1.69 Å R-free 0.192 |
| 7CBT The crystal structure of SARS-CoV-2 main protease in complex with GC376 Deposited 2020-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.1M Sodium malonate pH 6.0, 12% w/v Polyethylene glycol 3,350
|
Resolution 2.35 Å R-free 0.292 |
| 7CJD Crystal structure of the SARS-CoV-2 PLpro C111S mutant Deposited 2020-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1564–1881（318 aa）
Chain B
1564–1881（318 aa）
Chain C
1564–1881（318 aa）
Chain D
1564–1881（318 aa）
|
Mutation：C111S Mutation：C111S Mutation：C111S Mutation：C111S | ZN ZINC ION × 4 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.1；296 K；3%dextran sulfate sodium salt,0.1m Bicine ph8.5,15%PEG20000
|
Resolution 2.50 Å R-free 0.282 |
| 7CJM SARS CoV-2 PLpro in complex with GRL0617 Deposited 2020-07-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1564–1878（315 aa）
|
Mutation：C1674S | TTT 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide × 1 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；283 K；12% PEG 3350, 0.1M Tris pH 7.5, 0.005M Cobalt(II) chloride hexahydrate, 0.005M Cadmium chloride hemi(pentahydrate), 0.005M Magnesium chloride hexahydrate, 0.005M Nickel(II) chloride hexahydrate
|
Resolution 3.20 Å R-free 0.286 |
| 7CMD Crystal structure of the SARS-CoV-2 PLpro with GRL0617 Deposited 2020-07-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1881（318 aa）
|
Not recorded | TTT 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.24M ammonium acetate,0.1M sodium citrate pH5.6,24% PEG4000
|
Resolution 2.59 Å R-free 0.298 |
| 7CMD Crystal structure of the SARS-CoV-2 PLpro with GRL0617 Deposited 2020-07-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1564–1881（318 aa）
|
Not recorded | TTT 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide × 1 ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.24M ammonium acetate,0.1M sodium citrate pH5.6,24% PEG4000
|
Resolution 2.59 Å R-free 0.298 |
| 7CMD Crystal structure of the SARS-CoV-2 PLpro with GRL0617 Deposited 2020-07-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1564–1881（318 aa）
|
Not recorded | TTT 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.24M ammonium acetate,0.1M sodium citrate pH5.6,24% PEG4000
|
Resolution 2.59 Å R-free 0.298 |
| 7CMD Crystal structure of the SARS-CoV-2 PLpro with GRL0617 Deposited 2020-07-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1564–1881（318 aa）
|
Not recorded | TTT 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.24M ammonium acetate,0.1M sodium citrate pH5.6,24% PEG4000
|
Resolution 2.59 Å R-free 0.298 |
| 7COM Crystal structure of the SARS-CoV-2 main protease in complex with Boceprevir (space group P212121) Deposited 2020-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | U5G boceprevir (bound form) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；21% (v/v) PEG 4000; 20% (v/v) PEG400; 0.1 M MES pH6.5;
|
Resolution 2.25 Å R-free 0.246 |
| 7CTT Cryo-EM structure of Favipiravir bound to replicating polymerase complex of SARS-CoV-2 in the pre-catalytic state. Deposited 2020-08-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 1 GE6 [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-5-fluoranyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.20 Å |
| 7CUT Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with Z-VAD-FMK Deposited 2020-08-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.1 M HEPES pH 7.5, 10% w/v PEG6000, 5% v/v MPD
|
Resolution 1.82 Å R-free 0.223 |
| 7CUU Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with MG132 Deposited 2020-08-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide × 2 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M HEPES pH 7.5, 10% w/v PEG4000, 5% v/v Isopropanol
|
Resolution 1.68 Å R-free 0.196 |
| 7CWB Ambient-Temperature Serial Femtosecond X-ray Crystal structure of SARS-CoV-2 Main Protease at 1.9 A Resolution (C121) Deposited 2020-08-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；294 K；0.1 M MMT 6.0, 25% w/v PEG 1500
|
Resolution 1.90 Å R-free 0.257 |
| 7CWC Ambient-Temperature Serial Femtosecond X-ray Crystal structure of SARS-CoV-2 Main Protease at 2.1 A Resolution (P212121) Deposited 2020-08-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；294 K；0.2 M Sodium acetate trihydrate,
0.1 M Tris 8.5,
30 % w/v PEG 4000
|
Resolution 2.10 Å R-free 0.259 |
| 7CX9 Crystal structure of the SARS-CoV-2 main protease in complex with INZ-1 Deposited 2020-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | GKF 3-iodanyl-1~{H}-indazole-7-carbaldehyde × 2 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1M MES pH5.0; 11% PEG 4000.
|
Resolution 1.73 Å R-free 0.209 |
| 7CXM Architecture of a SARS-CoV-2 mini replication and transcription complex Deposited 2020-09-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: nonameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
|
Mutation：D910N | ZN ZINC ION × 8 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen NITROGEN
|
Resolution 2.90 Å |
| 7CXN Architecture of a SARS-CoV-2 mini replication and transcription complex Deposited 2020-09-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: nonameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
|
Mutation：D910N | ZN ZINC ION × 8 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.84 Å |
| 7CYQ Cryo-EM structure of an extended SARS-CoV-2 replication and transcription complex reveals an intermediate state in cap synthesis Deposited 2020-09-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 7 PDB declaration: nonameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain G
4141–4253（113 aa）
Fragment：UNP residues 4141-4253
|
Not recorded | ZN ZINC ION × 8 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.83 Å |
| 7D1M CRYSTAL STRUCTURE OF THE SARS-CoV-2 MAIN PROTEASE COMPLEXED WITH GC376 Deposited 2020-09-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；291 K；10mM Tris, 1mM EDTA, 1mM DTT
|
Resolution 1.35 Å R-free 0.157 |
| 7D4F Structure of COVID-19 RNA-dependent RNA polymerase bound to suramin Deposited 2020-09-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain G
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 H3U 8-(3-(3-aminobenzamido)-4-methylbenzamido)naphthalene-1,3,5-trisulfonic acid × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.57 Å |
| 7D7K The crystal structure of SARS-CoV-2 papain-like protease in apo form Deposited 2020-10-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1567–1878（312 aa）
|
Mutation：C111S | ZN ZINC ION × 1 CFF CAFFEINE × 1 EDO 1,2-ETHANEDIOL × 7 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8；293 K；0.1M Tris pH 8.0, 2.0M Ammonium sulfate, 0.033% w/v Caffeine, 0.033% w/v Dithioerythritol, 0.033% w/v L-Methionine
|
Resolution 1.90 Å R-free 0.207 |
| 7D7K The crystal structure of SARS-CoV-2 papain-like protease in apo form Deposited 2020-10-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1567–1878（312 aa）
|
Mutation：C111S | ZN ZINC ION × 1 CFF CAFFEINE × 1 EDO 1,2-ETHANEDIOL × 6 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8；293 K；0.1M Tris pH 8.0, 2.0M Ammonium sulfate, 0.033% w/v Caffeine, 0.033% w/v Dithioerythritol, 0.033% w/v L-Methionine
|
Resolution 1.90 Å R-free 0.207 |
| 7D7L The crystal structure of SARS-CoV-2 papain-like protease in complex with YM155 Deposited 2020-10-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1567–1878（312 aa）
|
Mutation：C111S | ZN ZINC ION × 1 CFF CAFFEINE × 1 GXU 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione × 2 SO4 SULFATE ION × 5 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8；293 K；0.1M Tris pH 8.0, 2.0M Ammonium sulfate, 0.033% w/v Caffeine, 0.033% w/v Dithioerythritol, 0.033% w/v L-Methionine
|
Resolution 2.11 Å R-free 0.218 |
| 7D7L The crystal structure of SARS-CoV-2 papain-like protease in complex with YM155 Deposited 2020-10-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1567–1878（312 aa）
|
Mutation：C111S | ZN ZINC ION × 1 CFF CAFFEINE × 1 GXU 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione × 3 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8；293 K；0.1M Tris pH 8.0, 2.0M Ammonium sulfate, 0.033% w/v Caffeine, 0.033% w/v Dithioerythritol, 0.033% w/v L-Methionine
|
Resolution 2.11 Å R-free 0.218 |
| 7DDC Crystal structure of SARS-CoV-2 main protease in complex with Tafenoquine Deposited 2020-10-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | H3F Tafenoquine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Ammonium acetate,0.1 M BIS-TRIS pH 5.5, 17% w/v Polyethylene glycol 10000
|
Resolution 2.17 Å R-free 0.234 |
| 7DFG Structure of COVID-19 RNA-dependent RNA polymerase bound to favipiravir Deposited 2020-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain G
3943–4140（198 aa）
|
Not recorded | 1RP 6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide × 1 ZN ZINC ION × 2 POP PYROPHOSPHATE 2- × 2 MG MAGNESIUM ION × 4 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.70 Å |
| 7DFH Structure of COVID-19 RNA-dependent RNA polymerase bound to ribavirin Deposited 2020-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain G
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 3 POP PYROPHOSPHATE 2- × 2 RVP RIBAVIRIN MONOPHOSPHATE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.97 Å |
| 7DG6 Structure of SARS-Cov2-Mpro-1-302 Deposited 2020-11-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3565（302 aa）
Fragment：UNP residues 3264-3565
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M bicine, pH=9.0, 10% PEG20000, 2% 1,4-dioxane
|
Resolution 2.40 Å R-free 0.233 |
| 7DIY Crystal structure of SARS-CoV-2 nsp10 bound to nsp14-exoribonuclease domain Deposited 2020-11-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain B
5926–6214（289 aa）
Fragment：UNP residues 5926-6214
|
Not recorded | ZN ZINC ION × 4 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M MOPS, 0.1 M Magnesium acetate tetrahydrate and 12 % w/v PEG 8000
|
Resolution 2.69 Å R-free 0.264 |
| 7DOI Structure of COVID-19 RNA-dependent RNA polymerase bound to penciclovir. Deposited 2020-12-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain G
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 POP PYROPHOSPHATE 2- × 2 MG MAGNESIUM ION × 4 HCU [(2R)-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.60 Å |
| 7DOK Structure of COVID-19 RNA-dependent RNA polymerase (extended conformation) bound to penciclovir Deposited 2020-12-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain G
3943–4140（198 aa）
|
Not recorded | HCU [(2R)-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate × 1 MG MAGNESIUM ION × 4 ZN ZINC ION × 2 POP PYROPHOSPHATE 2- × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.73 Å |
| 7DTE SARS-CoV-2 RdRP catalytic complex with T33-1 RNA Deposited 2021-01-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.00 Å |
| 7DVP SARS-CoV-2 Mpro mutant (H41A) in complex with nsp4|5 peptidyl substrate Deposited 2021-01-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain C
3254–3273（20 aa）
|
Mutation：H41A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；293 K；2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.69 Å R-free 0.219 |
| 7DVW SARS-CoV-2 Mpro mutant (H41A) in complex with nsp5|6 peptidyl substrate Deposited 2021-01-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain C
3560–3579（20 aa）
|
Mutation：H41A | DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；293 K；2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.49 Å R-free 0.173 |
| 7DVX SARS-CoV-2 Mpro mutant (H41A) in complex with nsp6|7 peptidyl substrate Deposited 2021-01-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain C
3850–3869（20 aa）
|
Mutation：H41A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；293 K；2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.80 Å R-free 0.247 |
| 7DVY SARS-CoV-2 Mpro mutant (H41A) in complex with nsp9|10 peptidyl substrate Deposited 2021-01-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain C
4244–4263（20 aa）
|
Mutation：H41A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；293 K；2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.80 Å R-free 0.216 |
| 7DW0 SARS-CoV-2 Mpro mutant (H41A) in complex with nsp14|15 peptidyl substrate Deposited 2021-01-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain C
6443–6462（20 aa）
|
Mutation：H41A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；293 K；2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.81 Å R-free 0.208 |
| 7DW6 SARS-CoV-2 Mpro mutant (H41A) in complex with nsp15|16 peptidyl substrate Deposited 2021-01-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain C
6789–6808（20 aa）
|
Mutation：H41A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；293 K；2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.70 Å R-free 0.221 |
| 7E18 Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor YH-53 Deposited 2021-02-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | HUR N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 EDO 1,2-ETHANEDIOL × 14 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；30%(w/v) PEG4000, 0.1 M sodium acetate pH 4.6, 0.2 M ammonium acetate
|
Resolution 1.65 Å R-free 0.199 |
| 7E19 Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor SH-5 Deposited 2021-02-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | HUO (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；17.5% PEG4000
0.1M sodium acetate pH 4.6
0.2 M ammonium acetate
|
Resolution 2.15 Å R-free 0.235 |
| 7E35 Crystal structure of the SARS-CoV-2 papain-like protease (PLPro) C112S mutant bound to compound S43 Deposited 2021-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1564–1878（315 aa）
Fragment：papain-like protease (PLPro)
Chain B
1564–1878（315 aa）
Fragment：papain-like protease (PLPro)
|
Mutation：C112S Mutation：C112S | ZN ZINC ION × 2 GYX N-[(3-acetamidophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；0.1M sodium citrate tribasic dihydrate at pH 5.5, 16%(v/v) PEG 8000
|
Resolution 2.40 Å R-free 0.317 |
| 7E5X THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE apo form at 2.2 angstrom Deposited 2021-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；293 K；2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.19 Å R-free 0.266 |
| 7E6K Viral protease Deposited 2021-02-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | HYR N-(2-phenoxyethyl)methanethioamide × 6 DMS DIMETHYL SULFOXIDE × 4 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；293 K；0.03M Sodium nitrate, 0.03M Sodium phosphate dibasic, 0.03M Ammonium sulfate, 0.1M Sodium HEPES (PH7.5), 0.1M MOPS (PH7.5), 20% PEG 500MME, 10% PEG 20000, protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.60 Å R-free 0.202 |
| 7ED5 A dual mechanism of action of AT-527 against SARS-CoV-2 polymerase Deposited 2021-03-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 3 AT9 [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.98 Å |
| 7EGQ Co-transcriptional capping machineries in SARS-CoV-2 RTC: Coupling of N7-methyltransferase and 3'-5' exoribonuclease with polymerase reveals mechanisms for capping and proofreading Deposited 2021-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 18 PDB declaration: 22-meric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain G
4141–4253（113 aa）
Fragment：UNP residues 4141-4253
Chain H
4254–4392（139 aa）
Chain K
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
Chain N
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain O
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain P
3860–3942（83 aa）
Chain Q
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain R
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain S
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain T
4141–4253（113 aa）
Fragment：UNP residues 4141-4253
Chain U
4254–4392（139 aa）
Chain X
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
|
Not recorded | ZN ZINC ION × 26 MG MAGNESIUM ION × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.35 Å |
| 7EIZ Coupling of N7-methyltransferase and 3'-5' exoribonuclease with SARS-CoV-2 polymerase reveals mechanisms for capping and proofreading Deposited 2021-04-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 9 PDB declaration: undecameric |
Chain A
4393–5321（929 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain G
4141–4253（113 aa）
Chain H
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain K
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
|
Not recorded | ZN ZINC ION × 13 MG MAGNESIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.78 Å |
| 7EQ4 Crystal Structure of the N-terminus of Nonstructural protein 1 from SARS-CoV-2 Deposited 2021-04-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
11–125（115 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；298 K；0.2 M Lithium sulfate monohydrate, 0.1 M Glycine pH 9.5, 30% w/v Polyethylene glycol 4000
|
Resolution 1.25 Å R-free 0.197 |
| 7FR0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890182452 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WW0 2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.145 |
| 7FR0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890182452 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.145 |
| 7FR1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1423250928 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WWC 1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.152 |
| 7FR1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1423250928 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.152 |
| 7FR2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551425673 - (S) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WWH 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.153 |
| 7FR2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551425673 - (S) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.15 Å R-free 0.153 |
| 7FR3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A01A - (S) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WWH 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.166 |
| 7FR3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A01A - (S) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.166 |
| 7FR4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A26A - (S) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 WWN 2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7FR4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A26A - (S) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7FR5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890189003 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WWT 2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.156 |
| 7FR5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890189003 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.156 |
| 7FR6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890147894 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 7FR6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890147894 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | WX6 (azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 7FR7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z431872694 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WXB 6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 7FR7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z431872694 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 7FR8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890408258 - (R) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.156 |
| 7FR8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890408258 - (R) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | WXF (2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.156 |
| 7FR9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1367095370 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WXK N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.166 |
| 7FR9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1367095370 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.166 |
| 7FRA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1343520564 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WXO 6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7FRA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1343520564 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7FRB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551426009 - (S) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WXT 1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7FRB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551426009 - (S) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7FRC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A05 - (R) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WXX 3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7FRC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A05 - (R) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7FRD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A25A - (S) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | WY6 3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.162 |
| 7FRD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A25A - (S) isomer Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.162 |
| 7GAV Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-f7918075-2 (SARS2_MproA-x0854) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 13 CL CHLORIDE ION × 2 KFU (3S)-5-chloro-N-(isoquinolin-4-yl)-2,3-dihydro-1-benzofuran-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.77 Å R-free 0.236 |
| 7GAW Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e194df51-1 (SARS2_MproA-x0862) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 KG9 (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.252 |
| 7GAX Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with GAB-REV-70cc3ca5-4 (Mpro-x10019) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | KJI N-(4-methylpyridin-3-yl)-N~2~-(quinolin-4-yl)glycinamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.71 Å R-free 0.220 |
| 7GAY Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-031a96cc-8 (Mpro-x10022) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | KJO N-phenyl-2-(pyridin-3-yl)prop-2-enamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.30 Å R-free 0.197 |
| 7GAZ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DUN-NEW-f8ce3686-14 (Mpro-x10049) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | KL6 1-{2-[(methanesulfonyl)amino]ethyl}-1,2,3,4-tetrahydroquinoline-7-sulfonamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.75 Å R-free 0.214 |
| 7GB0 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-c0143b99-1 (Mpro-x10082) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | KLR (2S)-N-tert-butyl-2-[4-(2-cyanoethyl)anilino]-2-(pyridin-3-yl)acetamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.42 Å R-free 0.199 |
| 7GB1 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with STE-KUL-2e0d2e88-2 (Mpro-x10150) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 KMF N-[2-(4-acetylpiperazin-1-yl)ethyl]naphthalene-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.29 Å R-free 0.197 |
| 7GB2 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MED-COV-4280ac29-25 (Mpro-x10155) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 KMX 1-{4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.50 Å R-free 0.203 |
| 7GB3 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DAV-CRI-3edb475e-6 (Mpro-x10172) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 KNU N-[(1S)-1-(3-chloro-5-fluorophenyl)ethyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.38 Å R-free 0.206 |
| 7GB4 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DAR-DIA-23aa0b97-6 (Mpro-x10178) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 KO9 N-(5-cyanopyridin-3-yl)-2-(pyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.86 Å R-free 0.230 |
| 7GB5 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0da5ad92-2 (Mpro-x10201) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | KOI 2-(3-chlorophenyl)-N-(pyridin-3-yl)acetamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.26 Å R-free 0.195 |
| 7GB6 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JOR-UNI-2fc98d0b-12 (Mpro-x10236) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 KP0 N-(3-chlorophenyl)-N-(2-cyclohexylethyl)-N'-(pyridin-3-yl)urea × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.217 |
| 7GB7 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JOR-UNI-2fc98d0b-6 (Mpro-x10237) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | KQ3 N-(3-chlorophenyl)-N-[2-(morpholin-4-yl)ethyl]-N'-(pyridin-3-yl)urea × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.55 Å R-free 0.205 |
| 7GB8 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-14 (Mpro-x10247) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 KQL N-(4-methylpyridin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.96 Å R-free 0.233 |
| 7GB9 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-11 (Mpro-x10248) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 KQX 2-(4-methylphenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.40 Å R-free 0.210 |
| 7GBA Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ANT-OPE-d972fbad-1 (Mpro-x10296) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 KS0 1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.70 Å R-free 0.255 |
| 7GBB Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DAN-LON-a5fc619e-3 (Mpro-x10306) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | KSI 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.74 Å R-free 0.234 |
| 7GBC Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-2eddb1ff-1 (Mpro-x10314) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 KSX 2-(5-cyanopyridin-3-yl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.66 Å R-free 0.225 |
| 7GBD Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-MED-2de63afb-2 (Mpro-x10322) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 KT9 N-(3-methyl-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.78 Å R-free 0.222 |
| 7GBE Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAG-UCB-a3ef7265-20 (Mpro-x10324) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | KU6 (4R)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.22 Å R-free 0.221 |
| 7GBF Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-9 (Mpro-x10327) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 KUU (2R)-2-(3-chlorophenyl)-3-methyl-N-(4-methylpyridin-3-yl)butanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.77 Å R-free 0.213 |
| 7GBG Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-1 (Mpro-x10329) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 KVF (2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.46 Å R-free 0.212 |
| 7GBH Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-49816e9b-2 (Mpro-x10334) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 KVO 2-(3-chlorophenyl)-N-(2,4-dimethylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.58 Å R-free 0.209 |
| 7GBI Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAG-UCB-a3ef7265-3 (Mpro-x10338) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 KVX (3S)-5-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.29 Å R-free 0.192 |
| 7GBJ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-32 (Mpro-x10355) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 KW9 7-fluoro-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.55 Å R-free 0.229 |
| 7GBK Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-95b75b4d-2 (Mpro-x10359) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | KXF 2-(3-hydroxyphenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 DMS DIMETHYL SULFOXIDE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.50 Å R-free 0.216 |
| 7GBL Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-MED-2de63afb-1 (Mpro-x10371) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 KWR N-(3-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.16 Å R-free 0.245 |
| 7GBM Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-3 (Mpro-x10377) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 KX9 (2R)-2-(3-chlorophenyl)-N-[(4M)-4-(1H-pyrazol-1-yl)pyridin-3-yl]propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.80 Å R-free 0.215 |
| 7GBN Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-MED-2de63afb-14 (Mpro-x10387) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 KXR N-(3-fluoro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.94 Å R-free 0.235 |
| 7GBO Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-20 (Mpro-x10392) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 KY0 1-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)cyclopropane-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.62 Å R-free 0.217 |
| 7GBP Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-10 (Mpro-x10395) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 KYC (2S)-2-(3-chlorophenyl)-2-(dimethylamino)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.70 Å R-free 0.223 |
| 7GBQ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-23 (Mpro-x10396) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 KYU 2-(3-chlorophenyl)-2,2-difluoro-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.72 Å R-free 0.226 |
| 7GBR Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-7e92b6ca-4 (Mpro-x10403) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 KZC N-(2-anilinoethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.49 Å R-free 0.259 |
| 7GBS Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-95b75b4d-1 (Mpro-x10417) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 KZX 2-(3-fluorophenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.54 Å R-free 0.211 |
| 7GBT Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-7e92b6ca-2 (Mpro-x10419) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | L1F N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.25 Å R-free 0.195 |
| 7GBU Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ADA-UNI-f8e79267-5 (Mpro-x10421) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | L2I (2S)-4-(methylamino)-2-phenyl-N-(pyridin-3-yl)butanamide × 2 DMS DIMETHYL SULFOXIDE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.56 Å R-free 0.230 |
| 7GBV Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-22 (Mpro-x10422) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 L3I 2-(3-chlorophenyl)-2-methyl-N-(4-methylpyridin-3-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.67 Å R-free 0.225 |
| 7GBW Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-8 (Mpro-x10423) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 L6R (2R)-2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)pentanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.56 Å R-free 0.240 |
| 7GBX Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-5a013bed-2 (Mpro-x10466) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 L6D N-(1H-benzimidazol-1-yl)-2-(3-chlorophenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.91 Å R-free 0.228 |
| 7GBY Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-5 (Mpro-x10473) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 L5I (2R)-3-cyclopropyl-2-methyl-N-(4-methylpyridin-3-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.61 Å R-free 0.222 |
| 7GBZ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-11 (Mpro-x10474) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 L4U (3S)-3,4-dimethyl-N-(4-methylpyridin-3-yl)pentanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.53 Å R-free 0.227 |
| 7GC0 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-21 (Mpro-x10476) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 L4N (5R)-N-(4-methylpyridin-3-yl)spiro[2.4]heptane-5-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.58 Å R-free 0.215 |
| 7GC1 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-25 (Mpro-x10478) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 L7F 2-[(1S,5R)-bicyclo[3.1.0]hexan-1-yl]-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.59 Å R-free 0.239 |
| 7GC2 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-93268d01-13 (Mpro-x10484) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 L7Q 3-methyl-N-(4-methylpyridin-3-yl)-3-phenylbutanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.73 Å R-free 0.231 |
| 7GC3 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAG-UCB-cedd89ab-4 (Mpro-x10488) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 L7V 1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.56 Å R-free 0.214 |
| 7GC4 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0da5ad92-18 (Mpro-x10494) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 L83 N-(2-amino-4-methylpyridin-3-yl)-2-(3-chlorophenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.74 Å R-free 0.219 |
| 7GC5 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DUN-NEW-f8ce3686-24 (Mpro-x10506) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 L8F N-(2-{7-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-3-yl}ethyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.57 Å R-free 0.227 |
| 7GC6 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NIR-THE-c331be7a-6 (Mpro-x10513) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 L8O 1-[(4R)-4-(3-methylphenyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.69 Å R-free 0.216 |
| 7GC7 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-39 (Mpro-x10525) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 L93 6-fluoro-N-[(2R)-2-(2-methoxyphenoxy)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.65 Å R-free 0.211 |
| 7GC8 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-18 (Mpro-x10535) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 L9F (3P,5R)-3-(3-chlorophenyl)-5-(pyridin-3-yl)imidazolidine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.80 Å R-free 0.228 |
| 7GC9 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-22 (Mpro-x10555) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 L9O (1S)-N-(4-methylpyridin-3-yl)spiro[3.3]heptane-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.77 Å R-free 0.230 |
| 7GCA Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-18 (Mpro-x10559) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 LB0 (1r,3r)-3-cyclopropyl-N-(4-methylpyridin-3-yl)cyclobutane-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.77 Å R-free 0.215 |
| 7GCB Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-13 (Mpro-x10565) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 LBC 2-(3-iodophenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.61 Å R-free 0.222 |
| 7GCC Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-95b75b4d-4 (Mpro-x10566) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 LBO 2-(3-cyclopropylphenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.61 Å R-free 0.227 |
| 7GCD Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-23 (Mpro-x10575) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 LCU 2-[(1R,3s,5S)-bicyclo[3.1.0]hexan-3-yl]-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.215 |
| 7GCE Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-93268d01-7 (Mpro-x10598) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 LDX 3-(2-fluorophenyl)-N-(4-methylpyridin-3-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.39 Å R-free 0.204 |
| 7GCF Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-5a013bed-4 (Mpro-x10604) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 LKX 2-(3-chlorophenyl)-N-(5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.42 Å R-free 0.212 |
| 7GCG Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-21 (Mpro-x10606) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 LKI 3-chloro-N-(4-methylpyridin-3-yl)benzene-1-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.89 Å R-free 0.246 |
| 7GCI Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-27 (Mpro-x10610) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 LJO (3R)-3-cyano-N-(4-methylpyridin-3-yl)oxolane-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.54 Å R-free 0.216 |
| 7GCJ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-19 (Mpro-x10626) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 LJ0 (1R,6S,7r)-N-(4-methylpyridin-3-yl)bicyclo[4.1.0]heptane-7-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.34 Å R-free 0.204 |
| 7GCK Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-48 (Mpro-x10638) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 LF3 2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.40 Å R-free 0.217 |
| 7GCL Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-59 (Mpro-x10645) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 LR0 (7R)-N-(4-acetamidopyridin-3-yl)-4-fluorobicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.83 Å R-free 0.229 |
| 7GCM Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NIR-THE-c331be7a-2 (Mpro-x10678) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 LQU 3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.57 Å R-free 0.227 |
| 7GCN Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-41 (Mpro-x10679) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 LQ0 2-(6-chloro-1H-indol-1-yl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.62 Å R-free 0.216 |
| 7GCO Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-7e92b6ca-1 (Mpro-x10700) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 LO0 N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-2,3-dihydropyridine-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.59 Å R-free 0.217 |
| 7GCP Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NAU-LAT-64f4b287-5 (Mpro-x10710) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 LM0 (3S)-N',2-diacetyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.56 Å R-free 0.214 |
| 7GCQ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-2eddb1ff-2 (Mpro-x10723) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 LRC 2-(5-chloropyridin-3-yl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.69 Å R-free 0.239 |
| 7GCR Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with WAR-XCH-72a8c209-5 (Mpro-x10728) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 LRN 1-[(3R)-3-{(cyclohexylmethyl)[(1r,4R)-4-hydroxycyclohexyl]amino}piperidin-1-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.67 Å R-free 0.224 |
| 7GCS Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-18 (Mpro-x10733) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 LS0 2-(6-fluoro-1H-indol-1-yl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.62 Å R-free 0.223 |
| 7GCT Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BRU-LEF-c49414a7-1 (Mpro-x10756) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 LSF N-(4-methylpyridin-3-yl)-2-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.86 Å R-free 0.235 |
| 7GCU Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-25 (Mpro-x10787) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 LT9 1-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)-3-oxocyclobutane-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.54 Å R-free 0.208 |
| 7GCV Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-2eddb1ff-7 (Mpro-x10789) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 LUC 2-(3-chloro-5-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.96 Å R-free 0.229 |
| 7GCW Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NAU-LAT-445f63e5-6 (Mpro-x10800) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 LV9 N-(4-benzyloxan-4-yl)-N'-(pyridin-3-yl)urea × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.58 Å R-free 0.211 |
| 7GCX Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-24 (Mpro-x10801) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 LVM N-(4-methylpyridin-3-yl)-2-(spiro[2.3]hexan-5-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.75 Å R-free 0.225 |
| 7GCY Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-c59291d4-5 (Mpro-x10812) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 LW6 1H-indole-4-carbaldehyde × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.62 Å R-free 0.217 |
| 7GCZ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-c59291d4-4 (Mpro-x10820) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 LWO 2-(1H-benzotriazol-1-yl)-N-[4-(methylamino)phenyl]-N-[(thiophen-3-yl)methyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.51 Å R-free 0.228 |
| 7GD0 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-23 (Mpro-x10834) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 M4L (2S)-2-(3-bromophenyl)-2-hydroxy-N-(4-methoxypyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.65 Å R-free 0.230 |
| 7GD1 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-58 (Mpro-x10856) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 M2X (2R)-2-amino-2-(5-bromo-2-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.52 Å R-free 0.208 |
| 7GD2 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-3 (Mpro-x10862) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 M26 N-[(1R)-1-(3-bromophenyl)-2-methoxyethyl]-2-[(3S)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.65 Å R-free 0.212 |
| 7GD3 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-c59291d4-3 (Mpro-x10870) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 Y6J ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.75 Å R-free 0.222 |
| 7GD4 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-c59291d4-2 (Mpro-x10871) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 R30 N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.75 Å R-free 0.222 |
| 7GD5 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-d2866bdf-1 (Mpro-x10876) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 M0X 2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)phenyl]-N-[(thiophen-3-yl)methyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.220 |
| 7GD6 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-38 (Mpro-x10888) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 M0G (2S)-2-(3-chlorophenyl)-2-hydroxy-N-(4-methylpyridin-3-yl)butanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.55 Å R-free 0.210 |
| 7GD7 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ADA-UNI-f8e79267-2 (Mpro-x10889) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 LZX (2R)-4-[(methanesulfonyl)amino]-2-phenyl-N-(pyridin-3-yl)butanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.51 Å R-free 0.211 |
| 7GD8 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAG-UCB-119787ef-1 (Mpro-x10898) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 KU6 (4R)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.64 Å R-free 0.218 |
| 7GD9 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DUN-NEW-f8ce3686-23 (Mpro-x10899) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 LXF N-{4-[(2-phenylethyl)sulfamoyl]-1,3-benzothiazol-2-yl}acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.62 Å R-free 0.212 |
| 7GDA Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-2eddb1ff-3 (Mpro-x10900) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 MF0 (2R)-2-(5-chloropyridin-3-yl)-N-(4-methylpyridin-3-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.71 Å R-free 0.215 |
| 7GDB Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-968e8d9c-1 (Mpro-x10906) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 M9U (4S)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.70 Å R-free 0.216 |
| 7GDC Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-0a73fcb8-7 (Mpro-x10942) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 M93 (4R)-6-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.72 Å R-free 0.217 |
| 7GDD Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ADA-UCB-6c2cb422-1 (Mpro-x10959) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 860 2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.34 Å R-free 0.201 |
| 7GDE Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0da5ad92-12 (Mpro-x10976) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 M7X 2-(3-chlorophenyl)-N-(5-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.50 Å R-free 0.224 |
| 7GDF Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAG-UCB-a3ef7265-23 (Mpro-x10995) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 M6U N-(4-ethylpyridin-3-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.96 Å R-free 0.231 |
| 7GDG Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DAR-DIA-23aa0b97-14 (Mpro-x10996) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 M6I N-(3-chlorophenyl)-N'-(pyridin-3-yl)urea × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.226 |
| 7GDH Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LOR-NEU-c8f11034-6 (Mpro-x11001) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 M5X (3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.89 Å R-free 0.238 |
| 7GDI Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-49816e9b-1 (Mpro-x11011) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 M5I N-(3-chlorophenyl)-2-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.80 Å R-free 0.242 |
| 7GDJ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0da5ad92-16 (Mpro-x11013) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 M50 2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.77 Å R-free 0.268 |
| 7GDK Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0da5ad92-21 (Mpro-x11025) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 MJR 2-(3-chlorophenyl)-N-(3-methyl-1H-pyrazol-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.74 Å R-free 0.232 |
| 7GDL Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-15 (Mpro-x11041) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 MKI 2-(3-chlorophenyl)-N-methyl-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.86 Å R-free 0.231 |
| 7GDM Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-714a760b-16 (Mpro-x11044) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 MQ3 (2R)-2-cyclohexyl-N-(4-methylpyridin-3-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.52 Å R-free 0.216 |
| 7GDN Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-0e996074-1 (Mpro-x11159) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 MU3 (4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.35 Å R-free 0.197 |
| 7GDO Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-c0c213c9-14 (Mpro-x11164) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 MVR N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)-N-[4-(pyridin-2-yl)phenyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.76 Å R-free 0.267 |
| 7GDP Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NAU-LAT-8502cac5-2 (Mpro-x11186) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 MVX (3S)-5-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.82 Å R-free 0.239 |
| 7GDQ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LOR-NOR-30067bb9-15 (Mpro-x11204) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 MWN methyl (3R)-5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.72 Å R-free 0.212 |
| 7GDR Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LOR-NOR-30067bb9-2 (Mpro-x11208) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 MX9 (3-methylphenyl)methyl (3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.66 Å R-free 0.233 |
| 7GDS Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LOR-NOR-30067bb9-18 (Mpro-x11212) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 MZF (3R)-5-bromo-3-hydroxy-1-[(1,2,4-oxadiazol-3-yl)methyl]-1,3-dihydro-2H-indol-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.46 Å R-free 0.204 |
| 7GDT Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAK-UNK-0d6072ac-20 (Mpro-x11223) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 N00 (2R)-2-(6-chloro-1-methyl-9H-carbazol-2-yl)propanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.51 Å R-free 0.216 |
| 7GDU Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-SGC-a8a902d9-1 (Mpro-x11225) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 N0F (3R)-3-(4-hydroxypiperidin-1-yl)-N-(4-methylpyridin-3-yl)-3-(thiophen-3-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.63 Å R-free 0.214 |
| 7GDV Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NAU-LAT-8502cac5-6 (Mpro-x11231) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 N0O (3S)-5-chloro-N-(4-phenyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.91 Å R-free 0.241 |
| 7GDW Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BRU-THA-a358fbdd-2 (Mpro-x11233) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 N0X (4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-4-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.67 Å R-free 0.221 |
| 7GDX Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LOR-NOR-30067bb9-7 (Mpro-x11254) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 N1U (3S)-5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-1,3-dihydro-2H-indol-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.229 |
| 7GDY Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LOR-NOR-30067bb9-6 (Mpro-x11258) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 N2X (3S)-5-bromo-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.61 Å R-free 0.259 |
| 7GDZ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-c9973a83-1 (Mpro-x11271) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 N3I 2-(3-chloro-5-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.246 |
| 7GE0 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-6af13d92-2 (Mpro-x11276) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 N3R 5-fluoro-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.70 Å R-free 0.248 |
| 7GE1 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-6af13d92-3 (Mpro-x11294) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 N43 5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.94 Å R-free 0.252 |
| 7GE2 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-6af13d92-1 (Mpro-x11313) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 N4L N-[2-(2-methoxyphenoxy)ethyl]-5-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.67 Å R-free 0.240 |
| 7GE3 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-714a760b-3 (Mpro-x11317) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 N5L N-(5-amino-4-methylpyridin-3-yl)-2-(3-chlorophenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.27 Å R-free 0.192 |
| 7GE4 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-714a760b-19 (Mpro-x11318) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 N6X N-(5-amino-4-methylpyridin-3-yl)-2-(3-cyanophenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.30 Å R-free 0.200 |
| 7GE5 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ERI-UCB-5b47150d-6 (Mpro-x11339) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 N7L (1R,2R)-2-(fluoromethyl)-N-(4-methylpyridin-3-yl)cyclopropane-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.64 Å R-free 0.225 |
| 7GE6 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAG-UCB-a3ef7265-18 (Mpro-x11346) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 N8X 2-(3,5-dimethylphenyl)-N-(4-methyl-4H-1,2,4-triazol-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.62 Å R-free 0.218 |
| 7GE7 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ADA-UCB-6c2cb422-3 (Mpro-x11354) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 N9I 2-(4-methylpyridin-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.51 Å R-free 0.207 |
| 7GE8 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-7e92b6ca-16 (Mpro-x11366) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NB0 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]quinolin-2(1H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.80 Å R-free 0.225 |
| 7GE9 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-12 (Mpro-x11368) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NB6 2-(3-bromophenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.49 Å R-free 0.206 |
| 7GEA Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-2 (Mpro-x11372) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 N6F (2S)-N-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.83 Å R-free 0.229 |
| 7GEB Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-93268d01-8 (Mpro-x11417) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NDI 2-(4-acetylpiperazin-1-yl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.39 Å R-free 0.219 |
| 7GEC Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with VLA-UCB-00f2c2b3-7 (Mpro-x11424) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NEL 2-(3-chlorophenyl)-N-(1H-indazol-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.25 Å R-free 0.197 |
| 7GED Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAG-UCB-cedd89ab-2 (Mpro-x11426) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NGX (2S)-1-(3-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.48 Å R-free 0.223 |
| 7GEE Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-93268d01-5 (Mpro-x11427) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NIJ 3-(3-fluorophenyl)-N-(4-methylpyridin-3-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.29 Å R-free 0.198 |
| 7GEF Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-93268d01-11 (Mpro-x11428) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 NJE N-(4-methylpyridin-3-yl)-2-(piperidin-1-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.18 Å R-free 0.186 |
| 7GEG Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-a364e151-1 (Mpro-x11431) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NJU 2-(3-chlorophenyl)-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.73 Å R-free 0.222 |
| 7GEH Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-06d94977-2 (Mpro-x11432) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NKU 2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.23 Å R-free 0.197 |
| 7GEI Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-8df914d1-2 (Mpro-x11454) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NM0 2-(3-chlorophenyl)-N-[(4R)-imidazo[1,2-a]pyridin-3-yl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.69 Å R-free 0.232 |
| 7GEJ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-c9c1e0d8-2 (Mpro-x11458) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NO0 2-(3-ethynylphenyl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.74 Å R-free 0.251 |
| 7GEK Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-8df914d1-4 (Mpro-x11473) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NOI 2-(3-chlorophenyl)-N-(1-methyl-1H-imidazol-5-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.41 Å R-free 0.214 |
| 7GEL Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAG-UCB-cedd89ab-1 (Mpro-x11475) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NQ3 (1M,3P)-1-(3-chlorophenyl)-3-(4-methylpyridin-3-yl)-1,3-dihydro-2H-imidazol-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.49 Å R-free 0.217 |
| 7GEM Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0da5ad92-15 (Mpro-x11485) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 NQO 2-(3-chlorophenyl)-N-(4-methylpyridazin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.32 Å R-free 0.206 |
| 7GEN Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-1e5f28a7-1 (Mpro-x11488) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NRC methyl (2R)-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxopropanoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.53 Å R-free 0.210 |
| 7GEO Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-50fe53e8-3 (Mpro-x11493) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NRX 2-(3-chlorophenyl)-N-[(4S)-imidazo[1,5-a]pyridin-1-yl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.50 Å R-free 0.224 |
| 7GEQ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with VLA-UCB-1dbca3b4-15 (Mpro-x11498) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 NSR (4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.06 Å R-free 0.257 |
| 7GER Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-f7918075-5 (Mpro-x11499) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NU0 2-(3-chlorophenyl)-N-(2,6-naphthyridin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.71 Å R-free 0.280 |
| 7GES Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-bb423b95-7 (Mpro-x11501) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NUR 2-(3-chlorophenyl)-N-(isoquinolin-4-yl)-N-methylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.47 Å R-free 0.213 |
| 7GET Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-0c2c77e1-1 (Mpro-x11507) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NV9 2-(3-chlorophenyl)-N-(4-phenylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.92 Å R-free 0.254 |
| 7GEU Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-50fe53e8-1 (Mpro-x11508) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NVO 2-(3-chlorophenyl)-N-(phthalazin-1-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.40 Å R-free 0.211 |
| 7GEV Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-f13221e1-4 (Mpro-x11513) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NW0 3-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.54 Å R-free 0.215 |
| 7GEW Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-bb423b95-2 (Mpro-x11530) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NWI 2-(3-chlorophenyl)-N-(1,6-naphthyridin-8-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.46 Å R-free 0.219 |
| 7GEX Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIC-UNK-66895286-1 (Mpro-x11532) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NX9 2-(3-chlorophenyl)-N-(1H-pyrazol-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.99 Å R-free 0.216 |
| 7GEY Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIC-UNK-66895286-3 (Mpro-x11540) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NYR N-(3-chlorophenyl)-2-(3-methyl-1H-pyrazol-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.34 Å R-free 0.216 |
| 7GEZ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-6747fa38-1 (Mpro-x11541) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 NZK 2-(4-acetylpiperazin-1-yl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.34 Å R-free 0.204 |
| 7GF0 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-bb423b95-1 (Mpro-x11542) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O0C 2-(3-chlorophenyl)-N-(2,7-naphthyridin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.58 Å R-free 0.242 |
| 7GF1 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-95b75b4d-5 (Mpro-x11543) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O0R 2-(3-chlorophenyl)-N-(4-cyclopropylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.88 Å R-free 0.255 |
| 7GF2 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIC-UNK-08cd9c58-1 (Mpro-x11548) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O0X 2-(3-chlorophenyl)-N-(1,7-naphthyridin-5-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.38 Å R-free 0.219 |
| 7GF3 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0da5ad92-5 (Mpro-x11557) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O1I (2S)-2-(3-chlorophenyl)-3-hydroxy-N-(4-methylpyridin-3-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.63 Å R-free 0.260 |
| 7GF4 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-17 (Mpro-x11560) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O1X (2S)-2-(difluoromethoxy)-N-(4-methylpyridin-3-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.56 Å R-free 0.230 |
| 7GF5 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0da5ad92-7 (Mpro-x11562) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O2R 2-(2-butoxy-5-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.37 Å R-free 0.213 |
| 7GF6 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-f42f3716-6 (Mpro-x11564) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O3I 2-[(1M)-5-chloro-2',3'-difluoro-4'-methyl[1,1'-biphenyl]-3-yl]-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.45 Å R-free 0.219 |
| 7GF7 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TAT-ENA-80bfd3e5-7 (Mpro-x11579) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O3U N-[(1R)-1,5-dicyano-4-(methylsulfanyl)-3-azaspiro[5.5]undeca-2,4-dien-2-yl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.94 Å R-free 0.241 |
| 7GF8 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TAT-ENA-80bfd3e5-37 (Mpro-x11587) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O4L N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.43 Å R-free 0.210 |
| 7GF9 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TAT-ENA-80bfd3e5-4 (Mpro-x11590) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O5C 1-[(4S)-3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.97 Å R-free 0.240 |
| 7GFA Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-3b92565d-1 (Mpro-x11609) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 Z26 2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.97 Å R-free 0.263 |
| 7GFB Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-b3e365b9-1 (Mpro-x11612) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NSR (4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.61 Å R-free 0.224 |
| 7GFC Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ERI-UCB-a0b0dbcb-4 (Mpro-x11616) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O87 4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}quinolin-2(1H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.23 Å R-free 0.253 |
| 7GFD Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-2eddb1ff-8 (Mpro-x11641) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O8L (2S)-2-(3-chloro-5-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-N-(4-methylpyridin-3-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.85 Å R-free 0.236 |
| 7GFE Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-6344a35d-1 (Mpro-x11642) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 O9O N-{3-chloro-5-[(6-methoxypyridin-2-yl)oxy]phenyl}-2-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.65 Å R-free 0.218 |
| 7GFF Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5d20d11c-1 (Mpro-x11708) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 O9X (2R)-2-(difluoromethoxy)-N-(4-methylpyridin-3-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.75 Å R-free 0.223 |
| 7GFG Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with CHO-MSK-6e55470f-5 (Mpro-x11723) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OAO 2-{3-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.80 Å R-free 0.250 |
| 7GFH Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-f7918075-8 (Mpro-x11742) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OBO 2-(3-chlorophenyl)-N-(1H-imidazo[4,5-c]pyridin-7-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.46 Å R-free 0.223 |
| 7GFI Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with WIL-MOD-03b86a88-6 (Mpro-x11743) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OCI 2-(3-chloro-5-sulfamamidophenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.60 Å R-free 0.233 |
| 7GFJ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-c0c213c9-1 (Mpro-x11757) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OD7 2-(6-methoxy-1H-benzotriazol-1-yl)-N-[4-(piperidin-4-yl)phenyl]-N-[(pyridin-2-yl)methyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.59 Å R-free 0.222 |
| 7GFK Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-044491d2-1 (Mpro-x11764) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 ODX 2-(3-chloro-5-{[(1S,2S)-2-hydroxycyclopentyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.50 Å R-free 0.217 |
| 7GFL Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-bfb445d4-2 (Mpro-x11789) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OE6 N-(1H-benzotriazol-1-yl)-2-(3-chlorophenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.77 Å R-free 0.244 |
| 7GFM Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-1901c25b-1 (Mpro-x11790) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OEO N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)-N-[(thiophen-3-yl)methyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.70 Å R-free 0.251 |
| 7GFN Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-7374c256-2 (Mpro-x11797) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OFX 2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)phenyl]-N-[(1H-pyrazol-5-yl)methyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.64 Å R-free 0.236 |
| 7GFO Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ROB-IMP-e811baff-1 (Mpro-x11798) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OGF 2-(1H-benzotriazol-1-yl)-N-[4-(methylcarbamamido)phenyl]-N-[(thiophen-3-yl)methyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.50 Å R-free 0.223 |
| 7GFP Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-6b94ceba-5 (Mpro-x11801) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OHC 2-[3-(acetamidomethyl)-5-chlorophenyl]-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.77 Å R-free 0.243 |
| 7GFQ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-b3e365b9-3 (Mpro-x11809) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OI4 (4R)-6-chloro-N-(4-methylpyridin-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.55 Å R-free 0.228 |
| 7GFR Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-3c72d439-1 (Mpro-x11810) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OIE 2-(4-chloropyridin-2-yl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.46 Å R-free 0.221 |
| 7GFS Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAR-UCB-f313ec4d-6 (Mpro-x11812) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OIK (isoquinolin-4-yl)(4-phenylpiperazin-1-yl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.68 Å R-free 0.234 |
| 7GFT Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAR-UCB-f313ec4d-2 (Mpro-x11813) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OIX N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.64 Å R-free 0.236 |
| 7GFU Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-bbbbc21a-3 (Mpro-x11831) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OJ9 2-(5-chloro-1-benzofuran-7-yl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.60 Å R-free 0.228 |
| 7GFV Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-2db6411e-2 (Mpro-x11852) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OJO 1-{4-[(3-chloro-5-hydroxyphenyl)methyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.73 Å R-free 0.235 |
| 7GFW Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-fa06b69f-6 (Mpro-x11894) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OK9 N-{(1Z)-1-[5-(morpholin-4-yl)thiophen-2-yl]-3-oxoprop-1-en-2-yl}thiophene-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.57 Å R-free 0.214 |
| 7GFX Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-199e2e7c-1 (Mpro-x12000) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OKW 2-(3-chlorophenyl)-N-(6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.55 Å R-free 0.258 |
| 7GFY Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LOR-NOR-c954e7ad-4 (Mpro-x12010) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 14 OLX [(3R)-5-ethyl-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl]acetic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.55 Å R-free 0.214 |
| 7GFZ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ERI-UCB-a0b0dbcb-8 (Mpro-x12025) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 ONU 4-[3-(2-methoxyanilino)azetidine-1-carbonyl]quinolin-2(1H)-one × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.43 Å R-free 0.215 |
| 7GG0 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-e44ffd04-1 (Mpro-x12026) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OGV 2-(3-chlorophenyl)-N-[(4S)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.51 Å R-free 0.228 |
| 7GG1 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ERI-UCB-a0b0dbcb-9 (Mpro-x12064) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OGO 4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]quinolin-2(1H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.48 Å R-free 0.209 |
| 7GG2 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-8a69d52e-7 (Mpro-x12073) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OO6 (3S,4R)-6-chloro-N-(isoquinolin-4-yl)-3-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.72 Å R-free 0.275 |
| 7GG3 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with AAR-RCN-748c104b-1 (Mpro-x12080) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 OOL (E)-1-(4,6-dimethoxypyrimidin-2-yl)methanimine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.42 Å R-free 0.215 |
| 7GG4 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAG-UCB-52b62a6f-11 (Mpro-x12136) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OPU (4R)-6-chloro-N-[(4S)-7-methyl[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.57 Å R-free 0.259 |
| 7GG5 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-87c86d55-1 (Mpro-x12143) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OQF 2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)phenyl]-N-[(1,3-thiazol-4-yl)methyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.51 Å R-free 0.214 |
| 7GG6 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-477dc5b7-2 (Mpro-x12171) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OQL (4R)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.60 Å R-free 0.245 |
| 7GG7 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with CHO-MSK-00c5269a-2 (Mpro-x12177) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OQX 2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.51 Å R-free 0.207 |
| 7GG8 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-cd485364-2 (Mpro-x12202) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 ORR 1-(5-amino-3,4-dihydro-1,7-naphthyridin-1(2H)-yl)-2-(3-chlorophenyl)ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.58 Å R-free 0.218 |
| 7GG9 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ANT-DIA-62e4526e-1 (Mpro-x12204) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 SQ2 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.54 Å R-free 0.230 |
| 7GGA Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-e4b030d8-13 (Mpro-x12207) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 OSI (4R)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.49 Å R-free 0.204 |
| 7GGB Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-044491d2-7 (Mpro-x12300) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OT6 2-{3-chloro-5-[(2-cyano-2-methylpropyl)amino]phenyl}-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.38 Å R-free 0.199 |
| 7GGC Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-044491d2-3 (Mpro-x12321) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OTV 2-(3-chloro-5-{[(1S,2R)-2-(trifluoromethyl)cyclopropyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.94 Å R-free 0.286 |
| 7GGD Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-b5746674-38 (Mpro-x12350) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OUF N-[(furan-2-yl)methyl]-N'-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-N-{3-[(propan-2-yl)oxy]propyl}urea × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.48 Å R-free 0.204 |
| 7GGE Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-6d04362c-1 (Mpro-x12419) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 OV4 2-(1H-benzotriazol-1-yl)-N-benzyl-N-[4-(dimethylamino)phenyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.63 Å R-free 0.248 |
| 7GGF Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-6d04362c-2 (Mpro-x12423) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 OVF 2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.83 Å R-free 0.282 |
| 7GGG Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ERI-UCB-d6de1f3c-2 (Mpro-x12582) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OVX 1-(3-chlorophenyl)-4-(isoquinoline-4-carbonyl)piperazin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.74 Å R-free 0.228 |
| 7GGH Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-c9c1e0d8-3 (Mpro-x12587) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 OWC (3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.68 Å R-free 0.246 |
| 7GGI Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-14ad9fe9-1 (Mpro-x12640) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OWX 2-(3-chlorophenyl)-N-(1,2,3,4-tetrahydro-1,7-naphthyridin-5-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.65 Å R-free 0.210 |
| 7GGJ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-4f474d93-1 (Mpro-x12659) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OYF (4R)-6-chloro-N-(2,7-naphthyridin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.80 Å R-free 0.234 |
| 7GGK Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-64a710fa-1 (Mpro-x12661) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OYX N-(2-cyclohexylethyl)-2-(isoquinolin-4-yl)-N-[(thiophen-2-yl)methyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.73 Å R-free 0.225 |
| 7GGL Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-ce760d3f-8 (Mpro-x12674) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OZC (3S)-3-(4-chlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.22 Å R-free 0.272 |
| 7GGM Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-afd4d4fd-2 (Mpro-x12677) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 OZX 2-(6-chloropyridin-2-yl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.235 |
| 7GGN Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ERI-UCB-d6de1f3c-1 (Mpro-x12679) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 P0X 4-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]quinolin-2(1H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.93 Å R-free 0.239 |
| 7GGO Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-8b8a49e1-4 (Mpro-x12682) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 P3L (4R)-6-chloro-N-[(4R)-2-oxopiperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.69 Å R-free 0.229 |
| 7GGP Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with VLA-UCB-29506327-1 (Mpro-x12686) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 P4R (1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.90 Å R-free 0.218 |
| 7GGQ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-92e193ae-1 (Mpro-x12692) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 OQL (4R)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.227 |
| 7GGR Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-c7771779-1 (Mpro-x12695) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 P6O (4S)-6-chloro-4-hydroxy-N-(isoquinolin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.87 Å R-free 0.228 |
| 7GGS Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0e5afe9d-1 (Mpro-x12696) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 P7R (4R)-6-chloro-N-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.49 Å R-free 0.220 |
| 7GGT Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-c852c98b-10 (Mpro-x12698) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 P9O (4R)-6-chloro-N-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.82 Å R-free 0.225 |
| 7GGU Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0e5afe9d-3 (Mpro-x12699) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 PJ6 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.29 Å R-free 0.237 |
| 7GGV Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIC-UNK-91acba05-6 (Mpro-x12710) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 PJX (4R)-6-chloro-N-(isoquinolin-4-yl)-1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.97 Å R-free 0.235 |
| 7GGW Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-2bb0cf2b-2 (Mpro-x12715) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 PKW (4R)-6-chloro-N-(1-methyl-1H-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.92 Å R-free 0.240 |
| 7GGX Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-971238d3-5 (Mpro-x12716) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 PQ6 (4R)-4-(aminomethyl)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.85 Å R-free 0.228 |
| 7GGY Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-966f8da6-2 (Mpro-x12717) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 PUU (4R)-1-acetyl-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.17 Å R-free 0.278 |
| 7GGZ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-3c65e9ce-2 (Mpro-x12719) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 PVR 2-(4-acetylpiperazin-1-yl)-N-(4-cyclopropylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.46 Å R-free 0.209 |
| 7GH0 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-ce760d3f-4 (Mpro-x12723) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 PWR (4R)-6-chloro-N-(2-oxo-2lambda~5~-isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.69 Å R-free 0.220 |
| 7GH1 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-2bb0cf2b-1 (Mpro-x12731) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 PZ6 (4S)-4-(aminomethyl)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.52 Å R-free 0.214 |
| 7GH2 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-090737b9-1 (Mpro-x12735) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 Q0I (4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.62 Å R-free 0.218 |
| 7GH3 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-3c65e9ce-4 (Mpro-x12740) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 Q1C 2-(4-methylpiperidin-1-yl)-N-(4-methylpyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.90 Å R-free 0.237 |
| 7GH4 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-00c1612e-1 (Mpro-x12777) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 Q1U 2-(3-chlorophenyl)-N-(6-methoxyisoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.27 Å R-free 0.248 |
| 7GH5 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-714-12 (Mpro-x2908) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q2G N-(3-chlorophenyl)-N'-(4-methylpyridin-3-yl)urea × 2 DMS DIMETHYL SULFOXIDE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.66 Å R-free 0.213 |
| 7GH6 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-916-2 (Mpro-x2910) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q2U N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.57 Å R-free 0.216 |
| 7GH7 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-714-22 (Mpro-x2912) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q36 (2R)-2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)propanamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.67 Å R-free 0.204 |
| 7GH8 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DAR-DIA-23aa0b97-13 (Mpro-x2964) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q3U N-(5-aminopyridin-3-yl)-N'-(3-chlorophenyl)urea × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.52 Å R-free 0.207 |
| 7GH9 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-362d364a-10 (Mpro-x2971) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q45 2-[(2S)-2-{2-[(methanesulfonyl)amino]ethyl}piperidin-1-yl]-N-(pyridin-3-yl)acetamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.57 Å R-free 0.211 |
| 7GHA Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DAN-LON-a5fc619e-8 (Mpro-x3077) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q4F 1-{(1S,4S)-5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl}ethan-1-one × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.72 Å R-free 0.225 |
| 7GHB Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with GAB-REV-70cc3ca5-8 (Mpro-x3080) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q4R N~2~-methyl-N-(4-methylpyridin-3-yl)-N~2~-(quinoline-8-sulfonyl)glycinamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.56 Å R-free 0.225 |
| 7GHC Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with GAB-REV-70cc3ca5-13 (Mpro-x3108) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q5C N-(4-methylpyridin-3-yl)-N~2~-[(pyridin-3-yl)acetyl]glycinamide × 2 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.48 Å R-free 0.210 |
| 7GHD Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-4e090d3a-57 (Mpro-x3298) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q5K (2S)-N-{2-[(4-fluorobenzene-1-sulfonyl)amino]phenyl}-2-hydroxy-2-(pyridin-3-yl)acetamide × 2 DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.97 Å R-free 0.234 |
| 7GHE Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-916a2c5a-4 (Mpro-x3303) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q5R 4-(4-phenylpiperazine-1-carbonyl)quinolin-2(1H)-one × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.17 Å R-free 0.256 |
| 7GHF Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-4e090d3a-47 (Mpro-x3305) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q60 N'-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]-N-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]urea × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.66 Å R-free 0.223 |
| 7GHG Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DAV-CRI-3edb475e-4 (Mpro-x3324) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q69 N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.45 Å R-free 0.209 |
| 7GHH Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TOB-UNK-c2aba166-1 (Mpro-x3325) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q6U 1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.56 Å R-free 0.223 |
| 7GHI Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DAN-PUR-6788a628-2 (Mpro-x3333) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 Q7C N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.65 Å R-free 0.219 |
| 7GHJ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with SIM-SYN-f15aaa3a-1 (Mpro-x3348) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 Q7R 1-[4-(diphenylmethyl)piperazin-1-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.53 Å R-free 0.209 |
| 7GHK Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DAR-DIA-eace69ff-36 (Mpro-x3351) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q8I 1-(5-fluoro-1H-indol-3-yl)-N-methylmethanamine × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.52 Å R-free 0.208 |
| 7GHL Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with GAB-REV-70cc3ca5-18 (Mpro-x3366) Deposited 2023-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Q8O 2-(1H-benzimidazol-6-yl)-N-(4-methylpyridin-3-yl)acetamide × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.41 Å R-free 0.205 |
| 7GHM Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ERI-UCB-ce40166b-17 (Mpro-P0008) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 13 Q99 N-[2-(3-chloro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.69 Å R-free 0.234 |
| 7GHN Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-f2460aef-1 (Mpro-P0009) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 13 QBR N-(4-tert-butylphenyl)-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]furan-2-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.73 Å R-free 0.252 |
| 7GHO Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-c9c1e0d8-4 (Mpro-P0010) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 QC3 (3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.86 Å R-free 0.279 |
| 7GHP Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-4f474d93-1 (Mpro-P0012) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 13 OYF (4R)-6-chloro-N-(2,7-naphthyridin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.54 Å R-free 0.247 |
| 7GHQ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-64a710fa-1 (Mpro-P0016) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 14 OYX N-(2-cyclohexylethyl)-2-(isoquinolin-4-yl)-N-[(thiophen-2-yl)methyl]acetamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.72 Å R-free 0.251 |
| 7GHR Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-ce760d3f-8 (Mpro-P0017) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 OZC (3S)-3-(4-chlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.66 Å R-free 0.260 |
| 7GHS Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ERI-UCB-d6de1f3c-2 (Mpro-P0018) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 14 OVX 1-(3-chlorophenyl)-4-(isoquinoline-4-carbonyl)piperazin-2-one × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.66 Å R-free 0.248 |
| 7GHT Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-c9c1e0d8-3 (Mpro-P0019) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 OWC (3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one × 2 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.79 Å R-free 0.257 |
| 7GHU Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with VLA-UCB-29506327-1 (Mpro-P0022) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 P4R (1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.64 Å R-free 0.256 |
| 7GHV Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-afd4d4fd-2 (Mpro-P0025) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 OZX 2-(6-chloropyridin-2-yl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.63 Å R-free 0.255 |
| 7GHW Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-8b8a49e1-4 (Mpro-P0026) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 19 P3L (4R)-6-chloro-N-[(4R)-2-oxopiperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.58 Å R-free 0.246 |
| 7GHX Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0e5afe9d-1 (Mpro-P0030) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 14 P7R (4R)-6-chloro-N-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.49 Å R-free 0.241 |
| 7GHY Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-c852c98b-10 (Mpro-P0031) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 16 P9O (4R)-6-chloro-N-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.62 Å R-free 0.244 |
| 7GHZ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIC-UNK-91acba05-6 (Mpro-P0033) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 20 PJX (4R)-6-chloro-N-(isoquinolin-4-yl)-1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide × 2 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.67 Å R-free 0.254 |
| 7GI0 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-92e193ae-1 (Mpro-P0034) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 20 OQL (4R)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.58 Å R-free 0.251 |
| 7GI1 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0e5afe9d-3 (Mpro-P0038) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 PJ6 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.62 Å R-free 0.257 |
| 7GI2 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-971238d3-5 (Mpro-P0039) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 16 PQ6 (4R)-4-(aminomethyl)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.61 Å R-free 0.243 |
| 7GI3 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-090737b9-1 (Mpro-P0041) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 18 Q0I (4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 CL CHLORIDE ION × 5 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.10 Å R-free 0.262 |
| 7GI4 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-2eddb1ff-7 (Mpro-P0045) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 QCC 2-(3-chloro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-N-(4-methylpyridin-3-yl)acetamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.72 Å R-free 0.254 |
| 7GI5 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BRU-THA-92256091-17 (Mpro-P0053) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 QCO N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-{4-[(propan-2-yl)oxy]phenyl}-1H-imidazole-4-carboxamide × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.00 Å R-free 0.293 |
| 7GI6 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-4aa06b95-1 (Mpro-P0056) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 QD4 (4R)-6-chloro-N~4~-(isoquinolin-4-yl)-3,4-dihydroquinoline-1,4(2H)-dicarboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.69 Å R-free 0.265 |
| 7GI7 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-6c284e65-1 (Mpro-P0057) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 QD9 N-[(3-chlorophenyl)methyl]-N-[5-(dimethylamino)pyridin-2-yl]-2-(isoquinolin-4-yl)acetamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.74 Å R-free 0.256 |
| 7GI8 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIC-UNK-45817b9b-1 (Mpro-P0060) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 17 QDF (4R)-6-chloro-N-(isoquinolin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide × 2 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.80 Å R-free 0.256 |
| 7GI9 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-2d450e86-26 (Mpro-P0061) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 QDU 2-(2,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.91 Å R-free 0.282 |
| 7GIA Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-2d450e86-33 (Mpro-P0063) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 QE3 2-(5-chloropyridin-2-yl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.04 Å R-free 0.269 |
| 7GIB Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-2d450e86-10 (Mpro-P0064) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 QER 2-(3-fluorophenyl)-N-(isoquinolin-4-yl)acetamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.68 Å R-free 0.257 |
| 7GIC Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-2d450e86-13 (Mpro-P0065) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 QEX N-(isoquinolin-4-yl)-2-(3-methylphenyl)acetamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.92 Å R-free 0.329 |
| 7GID Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-2d450e86-1 (Mpro-P0066) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 QF5 N-(isoquinolin-4-yl)-2-phenylacetamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.90 Å R-free 0.266 |
| 7GIE Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-2d450e86-17 (Mpro-P0068) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 QF9 2-(3-chloro-5-cyanophenyl)-N-(isoquinolin-4-yl)acetamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.17 Å R-free 0.292 |
| 7GIF Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-2d450e86-7 (Mpro-P0069) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 13 QFL 2-(4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.68 Å R-free 0.256 |
| 7GIG Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-2d450e86-12 (Mpro-P0074) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 QFU 2-(3-cyanophenyl)-N-(isoquinolin-4-yl)acetamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.94 Å R-free 0.280 |
| 7GIH Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-2d450e86-16 (Mpro-P0075) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 QG3 2-(3,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.63 Å R-free 0.253 |
| 7GII Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-8416115c-13 (Mpro-P0091) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 QGC (4R)-6-chloro-N-(isoquinolin-4-yl)-1-[(4H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.12 Å R-free 0.282 |
| 7GIJ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5d65ec79-1 (Mpro-P0097) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 QGO (4S)-6-chloro-4-[2-(dimethylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.90 Å R-free 0.281 |
| 7GIK Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-1f3f1a6f-1 (Mpro-P0098) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 QGX (2R)-2-amino-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)acetamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.09 Å R-free 0.286 |
| 7GIL Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-2d450e86-6 (Mpro-P0108) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 QH6 2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.07 Å R-free 0.287 |
| 7GIM Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-UNI-3735e77e-2 (Mpro-P0111) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 QHI (4R)-6,8-dichloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.03 Å R-free 0.279 |
| 7GIN Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-869ac754-1 (Mpro-P0114) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 QHU (4R)-6,7-dichloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.86 Å R-free 0.254 |
| 7GIO Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-fce787c2-3 (Mpro-P0121) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 QI4 (2S)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)propanamide × 2 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.04 Å R-free 0.262 |
| 7GIP Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-8416115c-5 (Mpro-P0122) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 QI7 (4R)-6-chloro-1-[(1H-imidazol-2-yl)methyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.05 Å R-free 0.262 |
| 7GIQ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-c852c98b-5 (Mpro-P0124) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 QIM (4R)-6-chloro-N-[6-(methanesulfonyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.92 Å R-free 0.260 |
| 7GIR Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-971238d3-1 (Mpro-P0125) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 QIB (4S)-6-chloro-4-hydroxy-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.18 Å R-free 0.267 |
| 7GIS Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-2d450e86-30 (Mpro-P0126) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 QIQ 2-(5-chloropyridin-3-yl)-N-(isoquinolin-4-yl)acetamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.260 |
| 7GIT Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-fce787c2-5 (Mpro-P0129) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 QIT (2S)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-(methylamino)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.06 Å R-free 0.269 |
| 7GIU Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-05e671eb-10 (Mpro-P0130) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 QIZ (4R)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.00 Å R-free 0.270 |
| 7GIV Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-de59a476-2 (Mpro-P0135) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 QJ6 (2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-methoxyacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.20 Å R-free 0.299 |
| 7GIW Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-f9802937-7 (Mpro-P0141) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 QJF (4R)-6-chloro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.45 Å R-free 0.283 |
| 7GIX Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with VLA-UNK-cf7facf1-1 (Mpro-P0143) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 P4R (1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.07 Å R-free 0.275 |
| 7GIY Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BRU-CON-c4e3408a-1 (Mpro-P0145) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 OI4 (4R)-6-chloro-N-(4-methylpyridin-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.04 Å R-free 0.293 |
| 7GIZ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-5d232de5-4 (Mpro-P0148) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 PUU (4R)-1-acetyl-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.97 Å R-free 0.275 |
| 7GJ0 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-70ae9412-2 (Mpro-P0151) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 13 QJL (4R)-6-chloro-4-{[(N,N-dimethylglycyl)amino]methyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.267 |
| 7GJ1 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with VLA-UNK-82501c2c-1 (Mpro-P0153) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 QJR 2-(3,4-dichlorophenyl)-N-(2,7-naphthyridin-4-yl)acetamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.95 Å R-free 0.271 |
| 7GJ2 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-70ae9412-1 (Mpro-P0154) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 QK3 (4R)-6-chloro-4-{[2-(1H-imidazol-1-yl)acetamido]methyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.87 Å R-free 0.264 |
| 7GJ3 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-29afea89-2 (Mpro-P0157) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 13 PJ6 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.92 Å R-free 0.260 |
| 7GJ4 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-5d232de5-1 (Mpro-P0160) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 QKB (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.13 Å R-free 0.283 |
| 7GJ5 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-5d232de5-5 (Mpro-P0171) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 PJX (4R)-6-chloro-N-(isoquinolin-4-yl)-1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.13 Å R-free 0.275 |
| 7GJ6 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-fce787c2-4 (Mpro-P0178) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 QKI (2S)-2-(3,4-dichlorophenyl)-2-hydroxy-N-(isoquinolin-4-yl)acetamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.03 Å R-free 0.267 |
| 7GJ7 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with VLA-UCB-50c39ae8-7 (Mpro-P0179) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 13 Q0I (4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.88 Å R-free 0.249 |
| 7GJ8 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-fce787c2-6 (Mpro-P0185) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 QKR 2-(3,4-dichlorophenyl)-2,2-difluoro-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.00 Å R-free 0.267 |
| 7GJ9 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-c3a96089-4 (Mpro-P0186) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 QL3 N-(6-acetamidopyridin-3-yl)-N-[(3-chlorophenyl)methyl]-2-(isoquinolin-4-yl)acetamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.09 Å R-free 0.299 |
| 7GJA Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-de59a476-4 (Mpro-P0187) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 QLC (2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-(2-methoxyethoxy)acetamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.10 Å R-free 0.289 |
| 7GJB Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5d65ec79-2 (Mpro-P0188) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 QLO (4S)-6-chloro-N-(isoquinolin-4-yl)-4-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.03 Å R-free 0.274 |
| 7GJC Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-BAS-c2bc0d80-6 (Mpro-P0207) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 QM3 (1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidine]-2',5'-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.93 Å R-free 0.286 |
| 7GJD Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-3b97339c-2 (Mpro-P0208) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 QM9 (4S)-4-amino-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.79 Å R-free 0.262 |
| 7GJE Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e69ad64a-2 (Mpro-P0213) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 QML (3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.03 Å R-free 0.267 |
| 7GJF Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-8c98ee63-2 (Mpro-P0224) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 QMX (4R)-6-chloro-N-(isoquinolin-4-yl)-4-({[(1-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.96 Å R-free 0.274 |
| 7GJG Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-UNI-8e43a71e-8 (Mpro-P0238) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 QN9 (4S)-6-chloro-4-{2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.99 Å R-free 0.280 |
| 7GJH Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-f2e727cd-5 (Mpro-P0240) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 QNU (4S)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.92 Å R-free 0.269 |
| 7GJI Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-d08626de-3 (Mpro-P0243) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 QO0 (4S)-6,7-dichloro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.59 Å R-free 0.249 |
| 7GJJ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-9739a092-9 (Mpro-P0394) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 QOO 2-{3-chloro-5-[4-(ethanesulfonyl)piperazin-1-yl]phenyl}-N-(isoquinolin-4-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.75 Å R-free 0.267 |
| 7GJK Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-4aa06b95-7 (Mpro-P0578) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 QOU (4S)-6-chloro-N-(isoquinolin-4-yl)-4-(2-methoxyethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.10 Å R-free 0.290 |
| 7GJL Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-UNI-3735e77e-1 (Mpro-P0600) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 QOC (3R)-3-(3,4-dichlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.17 Å R-free 0.281 |
| 7GJM Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-e4b030d8-11 (Mpro-P0601) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 QP0 (3R,4R)-6-chloro-N-(isoquinolin-4-yl)-3-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.92 Å R-free 0.276 |
| 7GJN Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-37aac4bd-4 (Mpro-P0602) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 QP6 (4S)-6,8-difluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.06 Å R-free 0.279 |
| 7GJO Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-a13804f0-3 (Mpro-P0607) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 QIZ (4R)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.20 Å R-free 0.283 |
| 7GJP Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-fe871b40-11 (Mpro-P0626) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 QPQ (4S)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.97 Å R-free 0.281 |
| 7GJQ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-78e1d523-1 (Mpro-P0627) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 QQ6 (4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzothiopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.97 Å R-free 0.271 |
| 7GJR Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e9e99895-11 (Mpro-P0630) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 QQF 2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-N~2~-(methoxyacetyl)-L-alaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.25 Å R-free 0.303 |
| 7GJS Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e9e99895-2 (Mpro-P0640) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 QQO (2R)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-4-(propan-2-yl)morpholine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.00 Å R-free 0.279 |
| 7GJT Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-ba1ac7b9-11 (Mpro-P0642) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 QQU (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-oxo-2-[(2R)-2-(1H-pyrazol-4-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.12 Å R-free 0.286 |
| 7GJU Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e9e99895-6 (Mpro-P0655) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 QR5 (2R)-2-[2-(3-cyclopropyl-2-oxoimidazolidin-1-yl)acetamido]-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.94 Å R-free 0.273 |
| 7GJV Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-932d1078-3 (Mpro-P0661) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 QP6 (4S)-6,8-difluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.09 Å R-free 0.275 |
| 7GJW Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with KAD-UNI-80f122c8-2 (Mpro-P0743) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 QR9 (4S)-4-{2-[(1R,4R)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.46 Å R-free 0.303 |
| 7GJX Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-3ccb8ef6-1 (Mpro-P0744) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 QNU (4S)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.06 Å R-free 0.291 |
| 7GJY Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e9e99895-13 (Mpro-P0747) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 QRS (3S)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-1-methylpyrrolidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.18 Å R-free 0.284 |
| 7GJZ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-9739a092-6 (Mpro-P0764) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 13 CL CHLORIDE ION × 1 QRF 2-{3-chloro-5-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl}-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.65 Å R-free 0.259 |
| 7GK0 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-BAS-c2bc0d80-7 (Mpro-P0765) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 QS3 (1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-3'-methyl-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.96 Å R-free 0.287 |
| 7GK1 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-9e38fd34-1 (Mpro-P0766) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 QSF (3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2-oxo-2,3-dihydro-1H-indole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.94 Å R-free 0.269 |
| 7GK2 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-ba1ac7b9-13 (Mpro-P0772) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 QSX (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.01 Å R-free 0.287 |
| 7GK3 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-fb82b63d-3 (Mpro-P0776) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 QT3 (1R)-7-chloro-N-(isoquinolin-4-yl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.19 Å R-free 0.283 |
| 7GK4 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-bb7ffe78-1 (Mpro-P0777) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 QTC 2-(3-chloro-5-ethylphenyl)-N-(isoquinolin-4-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.23 Å R-free 0.284 |
| 7GK5 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-5d232de5-7 (Mpro-P0793) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 CL CHLORIDE ION × 1 QC3 (3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.97 Å R-free 0.268 |
| 7GK6 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-fb82b63d-1 (Mpro-P0800) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 QTL (1R)-7-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.98 Å R-free 0.288 |
| 7GK7 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-ba1ac7b9-21 (Mpro-P0805) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 QU9 (4S)-6-chloro-4-(2-{(2R)-2-[(1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.18 Å R-free 0.292 |
| 7GK8 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-dd3ad2b5-2 (Mpro-P0808) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 CL CHLORIDE ION × 1 QUQ (4S)-2-acetyl-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.20 Å R-free 0.289 |
| 7GK9 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-477dc5b7-5 (Mpro-P0811) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 2 QV0 (3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-piperidin]-2'-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.02 Å R-free 0.278 |
| 7GKA Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-5d232de5-8 (Mpro-P0816) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 QV9 (3R)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.06 Å R-free 0.283 |
| 7GKB Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-96f51285-5 (Mpro-P0831) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 QVG (4R)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.96 Å R-free 0.284 |
| 7GKC Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-9c80c481-1 (Mpro-P0845) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 QVJ (4R)-6-chloro-N-(isoquinolin-4-yl)-4-{[2-(methylamino)-2-oxoethoxy]methyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.94 Å R-free 0.268 |
| 7GKD Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-UNI-8d415491-3 (Mpro-P0850) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 QVU (4R)-6,7-dichloro-N-(2,7-naphthyridin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.24 Å R-free 0.299 |
| 7GKE Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-dd3ad2b5-3 (Mpro-P0851) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 QW1 (4S)-6-chloro-N~4~-(isoquinolin-4-yl)-3,4-dihydroisoquinoline-2,4(1H)-dicarboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.97 Å R-free 0.281 |
| 7GKF Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-UNI-8d415491-6 (Mpro-P0872) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 QWL (4R)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.85 Å R-free 0.263 |
| 7GKG Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-2f867453-1 (Mpro-P0878) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 2 QWU (3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2,3-dihydro-1H-indole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.03 Å R-free 0.279 |
| 7GKH Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-UNI-8d415491-1 (Mpro-P0884) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 QX3 (4R)-6,7-dichloro-N-(4-cyclopropylpyridin-3-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.99 Å R-free 0.282 |
| 7GKI Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RUB-POS-1325a9ea-4 (Mpro-P0887) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 QX9 2-(3-chlorophenyl)-N-(6-methylisoquinolin-4-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.00 Å R-free 0.291 |
| 7GKJ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-ba1ac7b9-19 (Mpro-P0904) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 QXI (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(4R,8S)-8-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.76 Å R-free 0.274 |
| 7GKK Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JIN-POS-6dc588a4-6 (Mpro-P0906) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 CL CHLORIDE ION × 1 QXR N-(4-tert-butoxypyridin-3-yl)-2-(3-chlorophenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.80 Å R-free 0.277 |
| 7GKL Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with SAM-UNK-2684b532-12 (Mpro-P0925) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 QXX 2-(3-chlorophenyl)-N-[4-(trifluoromethyl)pyridin-3-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.93 Å R-free 0.277 |
| 7GKM Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-e0fe77e5-13 (Mpro-P0950) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 QY6 (3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.95 Å R-free 0.280 |
| 7GKN Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-611d11e7-4 (Mpro-P0978) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 16 CL CHLORIDE ION × 1 QYI (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.92 Å R-free 0.274 |
| 7GKO Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-4223bc15-30 (Mpro-P0996) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 QYN (4S)-6-chloro-2-(1H-imidazole-2-sulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.05 Å R-free 0.274 |
| 7GKP Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-4223bc15-3 (Mpro-P1007) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 QYR (4S)-6-chloro-2-(cyclopropanesulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.79 Å R-free 0.263 |
| 7GKQ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-4223bc15-18 (Mpro-P1010) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 QZ0 (4S)-6-chloro-N~4~-(isoquinolin-4-yl)-N~2~,N~2~-dimethyl-3,4-dihydroisoquinoline-2,4(1H)-dicarboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.07 Å R-free 0.272 |
| 7GKR Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-4223bc15-2 (Mpro-P1015) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 CL CHLORIDE ION × 1 QZC (4S)-6-chloro-2-(dimethylsulfamoyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.02 Å R-free 0.265 |
| 7GKS Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-4223bc15-11 (Mpro-P1062) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 QZL (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3R)-3-methylpyrrolidine-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.250 |
| 7GKT Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e6dd326d-8 (Mpro-P1073) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 QZU (4R)-6-chloro-N-(isoquinolin-4-yl)-4-[(prop-2-enamido)methyl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.260 |
| 7GKU Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-4223bc15-40 (Mpro-P1079) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 CL CHLORIDE ION × 1 R08 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.87 Å R-free 0.258 |
| 7GKV Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-4223bc15-23 (Mpro-P1090) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 R0F (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.88 Å R-free 0.264 |
| 7GKW Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e6dd326d-6 (Mpro-P1200) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 R0Q methyl ({(4R)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydro-2H-1-benzopyran-4-yl}methyl)carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.91 Å R-free 0.258 |
| 7GKX Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-4223bc15-28 (Mpro-P1202) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 CL CHLORIDE ION × 1 R1I (4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.87 Å R-free 0.282 |
| 7GKY Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RUB-POS-1325a9ea-14 (Mpro-P1470) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 R1U 2-(3-chlorophenyl)-N-(1-methyl-1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.97 Å R-free 0.263 |
| 7GKZ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-afb6844f-1 (Mpro-P1474) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 R2L (4R)-6-chloro-N-[4-methyl-5-(methylamino)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.258 |
| 7GL0 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-a13804f0-4 (Mpro-P1477) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 R2X (2S,5R)-N-{(1R)-1-(3-chlorophenyl)-2-[(isoquinolin-4-yl)amino]-2-oxoethyl}-5-(pyrrolidine-1-carbonyl)oxolane-2-carboxamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.82 Å R-free 0.257 |
| 7GL1 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-8293a91a-8 (Mpro-P1507) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 R3I (3S)-5-chloro-1'-(6-fluoroisoquinolin-4-yl)-2H-spiro[[1]benzofuran-3,3'-pyrrolidin]-2'-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.71 Å R-free 0.239 |
| 7GL2 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-1981ceba-4 (Mpro-P1623) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 2 R43 (4S)-6-chloro-2-(3-cyanoazetidine-1-sulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.259 |
| 7GL3 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-1981ceba-2 (Mpro-P1624) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 2 R4X (4S)-2-(azetidine-1-sulfonyl)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.75 Å R-free 0.242 |
| 7GL4 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-1981ceba-3 (Mpro-P1638) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 R5H (4S)-6-chloro-N-(isoquinolin-4-yl)-2-(3-methoxyazetidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.87 Å R-free 0.254 |
| 7GL5 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-10fcb19e-1 (Mpro-P1661) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 2 R5O (4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.68 Å R-free 0.257 |
| 7GL6 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-8695a11f-1 (Mpro-P1701) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 CL CHLORIDE ION × 3 R66 (3R)-3-(3-chlorophenyl)-3-hydroxy-1-(isoquinolin-4-yl)pyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.72 Å R-free 0.242 |
| 7GL7 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-6bf93aa8-1 (Mpro-P1783) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 13 CL CHLORIDE ION × 1 R6L (4S)-6-chloro-4-methoxy-N-[7-(methylsulfamoyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.85 Å R-free 0.248 |
| 7GL8 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-dc2604c4-1 (Mpro-P1788) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 KG9 (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.64 Å R-free 0.242 |
| 7GL9 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with VLA-UCB-50c39ae8-2 (Mpro-P1800) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 QM3 (1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidine]-2',5'-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.94 Å R-free 0.289 |
| 7GLA Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-86c60949-2 (Mpro-P1812) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 R7F (4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.68 Å R-free 0.245 |
| 7GLB Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-015fb6b4-2 (Mpro-P1835) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 2 R76 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.95 Å R-free 0.249 |
| 7GLC Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-6f6ae286-3 (Mpro-P1858) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 R87 (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.95 Å R-free 0.271 |
| 7GLD Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5cd9ea36-15 (Mpro-P1879) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 CL CHLORIDE ION × 1 R8I (4S)-6-chloro-2-{2-[(cyanomethyl)amino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.78 Å R-free 0.248 |
| 7GLE Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5cd9ea36-13 (Mpro-P1889) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 R8O (4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.98 Å R-free 0.259 |
| 7GLF Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5cd9ea36-22 (Mpro-P1978) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 R8X (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2-methoxyethyl)(methyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.67 Å R-free 0.240 |
| 7GLG Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5cd9ea36-18 (Mpro-P1980) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 CL CHLORIDE ION × 1 R95 (4S)-6-chloro-2-[(cyanomethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.67 Å R-free 0.238 |
| 7GLH Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-b38839dc-1 (Mpro-P1981) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 R9E 2-(3-chlorophenyl)-N-(7-fluoro-6-methoxyisoquinolin-4-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.91 Å R-free 0.257 |
| 7GLI Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-af1eef35-2 (Mpro-P1982) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 CL CHLORIDE ION × 1 R9I methyl N-[(4S)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydroisoquinoline-2(1H)-sulfonyl]-N-methylglycinate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.256 |
| 7GLJ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-4fff0a85-3 (Mpro-P1983) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 R9R (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3-methyl-1,1-dioxo-1lambda~6~-thietan-3-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.247 |
| 7GLK Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-76744c27-4 (Mpro-P1986) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 CL CHLORIDE ION × 1 R9Z (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.74 Å R-free 0.240 |
| 7GLL Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-4fff0a85-1 (Mpro-P1988) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 RAQ (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(oxan-4-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.91 Å R-free 0.245 |
| 7GLM Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5cd9ea36-21 (Mpro-P1990) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RBM (4S)-6-chloro-2-[(2-cyanoethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.91 Å R-free 0.260 |
| 7GLN Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5cd9ea36-16 (Mpro-P1991) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RBX (4S)-6-chloro-2-[ethyl(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.240 |
| 7GLO Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-5a013bed-2 (Mpro-P2001) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 L6D N-(1H-benzimidazol-1-yl)-2-(3-chlorophenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.93 Å R-free 0.246 |
| 7GLP Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ADA-UCB-6c2cb422-1 (Mpro-P2005) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 860 2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.92 Å R-free 0.250 |
| 7GLQ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-8df914d1-2 (Mpro-P2007) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 NM0 2-(3-chlorophenyl)-N-[(4R)-imidazo[1,2-a]pyridin-3-yl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.06 Å R-free 0.244 |
| 7GLR Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIC-UNK-08cd9c58-1 (Mpro-P2010) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 O0X 2-(3-chlorophenyl)-N-(1,7-naphthyridin-5-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.79 Å R-free 0.245 |
| 7GLS Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-bfb445d4-2 (Mpro-P2011) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 OE6 N-(1H-benzotriazol-1-yl)-2-(3-chlorophenyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.73 Å R-free 0.261 |
| 7GLT Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-4223bc15-12 (Mpro-P2017) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RC9 (4S)-6-chloro-2-[(1-cyanocyclobutyl)methanesulfonyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.86 Å R-free 0.241 |
| 7GLU Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-6479a3a9-2 (Mpro-P2028) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 RD5 2-(5-chloro-2-{[(methanesulfonyl)amino]methyl}phenyl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.63 Å R-free 0.245 |
| 7GLV Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-a54ce14d-2 (Mpro-P2031) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 R76 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.72 Å R-free 0.248 |
| 7GLW Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-1cbc2fae-1 (Mpro-P2036) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 CL CHLORIDE ION × 1 RDK (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.59 Å R-free 0.237 |
| 7GLX Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-2e8b2191-11 (Mpro-P2039) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RDQ (4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.49 Å R-free 0.241 |
| 7GLY Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5cd9ea36-23 (Mpro-P2057) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RDX (4S)-6-chloro-2-[(2-hydroxyethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.80 Å R-free 0.243 |
| 7GLZ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5cd9ea36-14 (Mpro-P2067) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 REU (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.68 Å R-free 0.254 |
| 7GM0 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-bfd29aac-1 (Mpro-P2070) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RFF (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-(1-methyl-1H-pyrazolo[4,3-c]pyridin-7-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.76 Å R-free 0.251 |
| 7GM1 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-2e8b2191-10 (Mpro-P2072) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RFR (4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.94 Å R-free 0.261 |
| 7GM2 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-2e8b2191-12 (Mpro-P2074) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RG3 (4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.89 Å R-free 0.244 |
| 7GM3 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-c20a539d-4 (Mpro-P2075) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RG9 2-(3-chlorophenyl)-N-[7-(2-hydroxypropan-2-yl)isoquinolin-4-yl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.02 Å R-free 0.254 |
| 7GM4 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-6f6ae286-5 (Mpro-P2080) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RGQ (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.75 Å R-free 0.264 |
| 7GM5 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5cd9ea36-2 (Mpro-P2089) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 RGX (4S)-6-chloro-2-(cyclopropylsulfamoyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.71 Å R-free 0.247 |
| 7GM6 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-7889e8da-5 (Mpro-P2090) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RHI (4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.87 Å R-free 0.255 |
| 7GM7 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-a577c8a2-1 (Mpro-P2099) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RI1 (4S)-6-chloro-N-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.256 |
| 7GM8 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-7889e8da-3 (Mpro-P2101) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RI6 (4S)-6-chloro-N-(7-chloroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.73 Å R-free 0.244 |
| 7GM9 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-1bed62cf-3 (Mpro-P2113) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RIJ 2-[(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2',5'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.83 Å R-free 0.251 |
| 7GMA Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-7174c657-5 (Mpro-P2141) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 R2X (2S,5R)-N-{(1R)-1-(3-chlorophenyl)-2-[(isoquinolin-4-yl)amino]-2-oxoethyl}-5-(pyrrolidine-1-carbonyl)oxolane-2-carboxamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.86 Å R-free 0.248 |
| 7GMB Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-31 (Mpro-P2144) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RIU 2-(3-chlorophenyl)-N-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.21 Å R-free 0.246 |
| 7GMC Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5cd9ea36-17 (Mpro-P2147) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 RIY (4S)-6-chloro-2-(ethylsulfamoyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.82 Å R-free 0.238 |
| 7GMD Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-7174c657-6 (Mpro-P2176) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 R2X (2S,5R)-N-{(1R)-1-(3-chlorophenyl)-2-[(isoquinolin-4-yl)amino]-2-oxoethyl}-5-(pyrrolidine-1-carbonyl)oxolane-2-carboxamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.94 Å R-free 0.243 |
| 7GME Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-38 (Mpro-P2177) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RJ3 4-[2-(3-chlorophenyl)acetamido]isoquinoline-7-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.85 Å R-free 0.244 |
| 7GMF Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e119ab4f-3 (Mpro-P2178) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RJF (4S)-6-chloro-2-[2-(methylamino)-2-oxoethyl]-N-(5-methylisoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.80 Å R-free 0.237 |
| 7GMG Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e119ab4f-2 (Mpro-P2182) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 RJO (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.238 |
| 7GMH Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-37 (Mpro-P2183) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RJX 4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.85 Å R-free 0.236 |
| 7GMI Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-2 (Mpro-P2185) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RK6 4-[2-(3-chlorophenyl)acetamido]-N-methylisoquinoline-7-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.01 Å R-free 0.245 |
| 7GMJ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-477dc5b7-4 (Mpro-P2197) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RKC (3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidin]-2'-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.237 |
| 7GMK Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-d899bab6-1 (Mpro-P2201) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RKR 2-(3-chlorophenyl)-N-[6-(dimethylamino)isoquinolin-4-yl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.240 |
| 7GML Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-28 (Mpro-P2203) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RL0 2-(3-chlorophenyl)-N-{6-[(methanesulfonyl)(methyl)amino]isoquinolin-4-yl}acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.91 Å R-free 0.244 |
| 7GMM Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-20 (Mpro-P2204) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RL8 4-[2-(3-chlorophenyl)acetamido]-N-methylisoquinoline-6-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.238 |
| 7GMN Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-14 (Mpro-P2205) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RLH 2-(3-chlorophenyl)-N-{7-[2-(pyrrolidin-1-yl)ethoxy]isoquinolin-4-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.19 Å R-free 0.268 |
| 7GMO Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-12c4873b-5 (Mpro-P2206) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RLR (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3R)-2-oxopyrrolidin-3-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.85 Å R-free 0.245 |
| 7GMP Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-7 (Mpro-P2207) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RM3 2-(3-chlorophenyl)-N-[7-(dimethylamino)isoquinolin-4-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.08 Å R-free 0.259 |
| 7GMQ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-13 (Mpro-P2210) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RMI 2-(3-chlorophenyl)-N-{7-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.86 Å R-free 0.244 |
| 7GMR Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-7fb4f80a-2 (Mpro-P2214) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RN0 4-[2-(3-chlorophenyl)acetamido]isoquinolin-6-yl methanesulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.249 |
| 7GMS Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-be9e6f63-3 (Mpro-P2215) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 RNI (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-{7-[(methanesulfonyl)amino]isoquinolin-4-yl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.90 Å R-free 0.257 |
| 7GMT Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-19 (Mpro-P2218) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 ROZ 4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.74 Å R-free 0.247 |
| 7GMU Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-22 (Mpro-P2219) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 RPK N-(6-acetamidoisoquinolin-4-yl)-2-(3-chlorophenyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.74 Å R-free 0.259 |
| 7GMV Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-8bb691af-4 (Mpro-P2222) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 RPZ 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.90 Å R-free 0.252 |
| 7GMW Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e119ab4f-1 (Mpro-P2224) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RQ6 (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.83 Å R-free 0.256 |
| 7GMX Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-21 (Mpro-P2229) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RQO 4-[2-(3-chlorophenyl)acetamido]-N,N-dimethylisoquinoline-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.03 Å R-free 0.268 |
| 7GMY Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-e69ed63d-13 (Mpro-P2242) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RQF (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.84 Å R-free 0.255 |
| 7GMZ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-c3ea9889-6 (Mpro-P2243) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 RR0 (2r,4r)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2,3-dihydro-4H-2,4-methano-1-benzopyran-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.62 Å R-free 0.248 |
| 7GN0 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-43f8f7d6-6 (Mpro-P2256) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 RRD (4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[(oxetan-3-yl)amino]-2-oxoethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.247 |
| 7GN1 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-8bb691af-6 (Mpro-P2263) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RRU 1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.90 Å R-free 0.261 |
| 7GN2 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-e69ed63d-1 (Mpro-P2273) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RS6 (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-{2-oxo-2-[(propan-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.74 Å R-free 0.242 |
| 7GN3 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-7fb4f80a-1 (Mpro-P2284) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RSL 4-[2-(3-chlorophenyl)acetamido]isoquinolin-7-yl methanesulfonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.01 Å R-free 0.261 |
| 7GN4 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-43f8f7d6-4 (Mpro-P2291) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 RT4 (4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.72 Å R-free 0.241 |
| 7GN5 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-968bafd9-1 (Mpro-P2295) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RT9 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.86 Å R-free 0.254 |
| 7GN6 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e119ab4f-5 (Mpro-P2358) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RTS (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.44 Å R-free 0.274 |
| 7GN7 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-1cbc2fae-2 (Mpro-P2381) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RV0 (4S)-6-chloro-4-ethyl-N-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.35 Å R-free 0.264 |
| 7GN8 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-c7726e07-5 (Mpro-P2385) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 RPZ 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.90 Å R-free 0.250 |
| 7GN9 Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-12c4873b-2 (Mpro-P2402) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RVL (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[1-(methylcarbamoyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.15 Å R-free 0.253 |
| 7GNA Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-4483ae88-4 (Mpro-P2415) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 RVR (4S)-6-chloro-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 2.09 Å R-free 0.266 |
| 7GNB Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-ee636701-1 (Mpro-P2468) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 RW0 (3R,4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.67 Å R-free 0.239 |
| 7GNC Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-8bb691af-8 (Mpro-P2487) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 CL CHLORIDE ION × 1 RW9 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.68 Å R-free 0.238 |
| 7GND Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIK-UNK-78dbf1b8-1 (Mpro-P2601) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RVR (4S)-6-chloro-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.66 Å R-free 0.238 |
| 7GNE Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIK-ENA-5d9157e9-6 (Mpro-P2605) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 CL CHLORIDE ION × 1 RWO (4R)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.74 Å R-free 0.251 |
| 7GNF Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIK-ENA-5d9157e9-5 (Mpro-P2606) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 13 CL CHLORIDE ION × 1 RWT (4S)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.69 Å R-free 0.251 |
| 7GNG Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-705e09b8-1 (Mpro-P2607) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 13 CL CHLORIDE ION × 1 RXU 2-[(3'S)-6-chloro-2'-oxo-1'-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.77 Å R-free 0.250 |
| 7GNH Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-853c0ffa-9 (Mpro-P2649) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 RYB 1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.78 Å R-free 0.242 |
| 7GNI Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-b1ef7fe3-1 (Mpro-P2660) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 RZF 2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.64 Å R-free 0.241 |
| 7GNJ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-976a33d5-1 (Mpro-P2724) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 16 CL CHLORIDE ION × 1 RZU 1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.45 Å R-free 0.229 |
| 7GNK Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-ecbed2ba-12 (Mpro-P2730) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 18 CL CHLORIDE ION × 1 S0X 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.72 Å R-free 0.253 |
| 7GNL Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NIR-WEI-dcc3321b-1 (Mpro-P2757) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 S1U (4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.68 Å R-free 0.239 |
| 7GNM Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NIR-WEI-dcc3321b-2 (Mpro-P2761) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 15 CL CHLORIDE ION × 1 S1L (4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.75 Å R-free 0.254 |
| 7GNN Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NIR-WEI-dcc3321b-3 (Mpro-P2775) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 S39 (4S)-2-{2-[(1,3-benzothiazol-5-yl)amino]-2-oxoethyl}-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.81 Å R-free 0.252 |
| 7GNO Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NIR-WEI-dcc3321b-4 (Mpro-P2838) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 14 CL CHLORIDE ION × 1 S3X (4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-{[(1S)-1-(4-nitrophenyl)ethyl]amino}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.66 Å R-free 0.232 |
| 7GNP Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NIR-WEI-dcc3321b-5 (Mpro-P2889) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 19 CL CHLORIDE ION × 2 S4X (4S)-6-chloro-2-(2-{[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]amino}-2-oxoethyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.55 Å R-free 0.260 |
| 7GNQ Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NIR-WEI-dcc3321b-6 (Mpro-P2916) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 18 CL CHLORIDE ION × 3 S5L (4S)-2-[2-(4-acetamidoanilino)-2-oxoethyl]-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.53 Å R-free 0.224 |
| 7GNR Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e48723dc-2 (Mpro-P3038) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 17 CL CHLORIDE ION × 1 RZU 1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.82 Å R-free 0.257 |
| 7GNS Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-50a80394-1 (Mpro-P3050) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 S6K 1-{[(3'S,4'R)-6-chloro-1'-(isoquinolin-4-yl)-4'-methyl-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.62 Å R-free 0.265 |
| 7GNT Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-50a80394-2 (Mpro-P3054) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 CL CHLORIDE ION × 1 S7C 1-{[(3'S,4'R)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.56 Å R-free 0.251 |
| 7GNU Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-133e7cd9-2 (Mpro-P3074) Deposited 2023-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 CL CHLORIDE ION × 1 S7U 1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-piperidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5
|
Resolution 1.48 Å R-free 0.245 |
| 7GRE Crystal structure of SARS-CoV-2 main protease in complex with cpd-1 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | XWH 4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyridine × 1 DMS DIMETHYL SULFOXIDE × 10 NA SODIUM ION × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.66 Å R-free 0.249 |
| 7GRF Crystal structure of SARS-CoV-2 main protease in complex with cpd-2 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | XWZ 5-bromopyridin-3-amine × 2 DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.84 Å R-free 0.239 |
| 7GRG Crystal structure of SARS-CoV-2 main protease in complex with cpd-3 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | Y2C 3,5-dichloropyridin-4-amine × 2 DMS DIMETHYL SULFOXIDE × 4 NA SODIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.54 Å R-free 0.236 |
| 7GRH Crystal structure of SARS-CoV-2 main protease in complex with cpd-4 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 18 Y25 5-chloropyridin-3-ol × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.87 Å R-free 0.253 |
| 7GRI Crystal structure of SARS-CoV-2 main protease in complex with cpd-5 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 Y1R (1S)-1-(1H-pyrazol-5-yl)ethan-1-ol × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.79 Å R-free 0.258 |
| 7GRJ Crystal structure of SARS-CoV-2 main protease in complex with cpd-6 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 Y1L (5-chloro-1-benzothiophen-3-yl)methanol × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.74 Å R-free 0.268 |
| 7GRK Crystal structure of SARS-CoV-2 main protease in complex with cpd-7 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 Y1H (6-fluoro-2H,4H-1,3-benzodioxin-8-yl)methanol × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.80 Å R-free 0.236 |
| 7GRL Crystal structure of SARS-CoV-2 main protease in complex with cpd-8 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | Y1C 4-(4,5-dibromo-2H-1,2,3-triazol-2-yl)butan-2-one × 1 DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.68 Å R-free 0.229 |
| 7GRM Crystal structure of SARS-CoV-2 main protease in complex with cpd-9 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 NA SODIUM ION × 2 ZHA ~{N}-(5-oxidanylidene-7,8-dihydro-6~{H}-naphthalen-2-yl)ethanamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.70 Å R-free 0.231 |
| 7GRN Crystal structure of SARS-CoV-2 main protease in complex with cpd-10 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 Y0W 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1H-benzimidazole × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.92 Å R-free 0.301 |
| 7GRO Crystal structure of SARS-CoV-2 main protease in complex with cpd-11 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | Y3N N-[4-cyano-2-(trifluoromethyl)phenyl]acetamide × 1 DMS DIMETHYL SULFOXIDE × 14 NA SODIUM ION × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.55 Å R-free 0.232 |
| 7GRP Crystal structure of SARS-CoV-2 main protease in complex with cpd-12 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | VXQ 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine × 1 DMS DIMETHYL SULFOXIDE × 8 NA SODIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.56 Å R-free 0.230 |
| 7GRQ Crystal structure of SARS-CoV-2 main protease in complex with cpd-13 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 Y0S N-[(3-methylthiophen-2-yl)methyl]benzamide × 1 NA SODIUM ION × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.67 Å R-free 0.234 |
| 7GRR Crystal structure of SARS-CoV-2 main protease in complex with cpd-14 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 Y0O 5-(3-cyclohexylprop-1-yn-1-yl)pyridine-3-carboxylic acid × 1 SO4 SULFATE ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.68 Å R-free 0.248 |
| 7GRS Crystal structure of SARS-CoV-2 main protease in complex with cpd-15 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 25 NT9 ~{N}-methyl-1-(4-thiophen-2-ylphenyl)methanamine × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.47 Å R-free 0.224 |
| 7GRT Crystal structure of SARS-CoV-2 main protease in complex with cpd-16 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | Y0L N-[(2,3-dihydro-1-benzofuran-5-yl)methyl]benzamide × 1 DMS DIMETHYL SULFOXIDE × 9 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.71 Å R-free 0.257 |
| 7GRU Crystal structure of SARS-CoV-2 main protease in complex with cpd-17 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 1 Y0H 3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-amine × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.81 Å R-free 0.241 |
| 7GRV Crystal structure of SARS-CoV-2 main protease in complex with cpd-18 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | Y0C (2S)-2-(2-fluorophenyl)-1,3-thiazolidin-4-one × 2 DMS DIMETHYL SULFOXIDE × 7 NA SODIUM ION × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.92 Å R-free 0.236 |
| 7GRW Crystal structure of SARS-CoV-2 main protease in complex with cpd-19 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 XZX (2S)-N-(3,5-dichlorophenyl)-2-hydroxypropanamide × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.92 Å R-free 0.239 |
| 7GRX Crystal structure of SARS-CoV-2 main protease in complex with cpd-20 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 12 NA SODIUM ION × 2 CL CHLORIDE ION × 2 XZT 1-(2,4-difluorophenyl)pyrrolidine-2,5-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.55 Å R-free 0.219 |
| 7GRY Crystal structure of SARS-CoV-2 main protease in complex with cpd-21 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CL CHLORIDE ION × 2 XZO 1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.54 Å R-free 0.217 |
| 7GRZ Crystal structure of SARS-CoV-2 main protease in complex with cpd-22 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 NA SODIUM ION × 1 XZI N,N-dimethyl-2-[(naphthalen-2-yl)oxy]acetamide × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.86 Å R-free 0.254 |
| 7GS0 Crystal structure of SARS-CoV-2 main protease in complex with cpd-23 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 XZE (pyridin-2-yl)(quinolin-2-yl)methanone × 1 NA SODIUM ION × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.69 Å R-free 0.221 |
| 7GS1 Crystal structure of SARS-CoV-2 main protease in complex with cpd-24 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 GT7 2-cyano-~{N}-cyclohexyl-ethanamide × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.74 Å R-free 0.245 |
| 7GS2 Crystal structure of SARS-CoV-2 main protease in complex with cpd-25 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 5F8 3-(pyridin-3-yl)benzoic acid × 1 DMS DIMETHYL SULFOXIDE × 9 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.77 Å R-free 0.240 |
| 7GS3 Crystal structure of SARS-CoV-2 main protease in complex with cpd-26 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 JAH (6-phenylpyridin-3-yl)methanamine × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.89 Å R-free 0.279 |
| 7GS4 Crystal structure of SARS-CoV-2 main protease in complex with cpd-27 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 XZ6 7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one × 1 CL CHLORIDE ION × 1 SO4 SULFATE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.86 Å R-free 0.278 |
| 7GS5 Crystal structure of SARS-CoV-2 main protease in complex with cpd-28 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 0TI (3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one × 3 DMS DIMETHYL SULFOXIDE × 9 SO4 SULFATE ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.88 Å R-free 0.247 |
| 7GS6 Crystal structure of SARS-CoV-2 main protease in complex with cpd-29 Deposited 2023-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 XXN (3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one × 3 SO4 SULFATE ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 1.62 Å R-free 0.228 |
| 7GYY Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000006-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AJF 4-[(3S)-3-(1H-1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.20 Å R-free 0.252 |
| 7GYY Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000006-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.20 Å R-free 0.252 |
| 7GYZ Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000035-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AI6 N-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-yl)-N'-(1H-pyrazolo[3,4-b]pyridin-5-yl)urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.12 Å R-free 0.235 |
| 7GYZ Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000035-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.12 Å R-free 0.235 |
| 7GZ0 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000051-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AI7 (3S)-3-{[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.235 |
| 7GZ0 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000051-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.235 |
| 7GZ1 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000061-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AJG 3-chloro-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.17 Å R-free 0.208 |
| 7GZ1 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000061-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.17 Å R-free 0.208 |
| 7GZ2 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000072-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AJH (2R)-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azepane-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.14 Å R-free 0.231 |
| 7GZ2 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000072-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.14 Å R-free 0.231 |
| 7GZ3 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000090-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AJI (2S,3S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.06 Å R-free 0.197 |
| 7GZ3 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000090-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.06 Å R-free 0.197 |
| 7GZ4 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000018-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AJJ 5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.12 Å R-free 0.240 |
| 7GZ4 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000018-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.12 Å R-free 0.240 |
| 7GZ5 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000050-002 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AJK 4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.05 Å R-free 0.180 |
| 7GZ5 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000050-002 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.05 Å R-free 0.180 |
| 7GZ6 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000243-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AJL (3R)-3-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyrrolidine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.15 Å R-free 0.198 |
| 7GZ6 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000243-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.15 Å R-free 0.198 |
| 7GZ7 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000131-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | QL6 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.29 Å R-free 0.202 |
| 7GZ7 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000131-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.29 Å R-free 0.202 |
| 7GZ8 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000453-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AJW (2R)-3-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.15 Å R-free 0.183 |
| 7GZ8 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000453-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.15 Å R-free 0.183 |
| 7GZ9 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000462-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AJX N~2~-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.180 |
| 7GZ9 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000462-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.180 |
| 7GZA Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000479-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKD (3R)-3-(propan-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.14 Å R-free 0.194 |
| 7GZA Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000479-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.14 Å R-free 0.194 |
| 7GZB Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000495-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKE (2R)-(2,3-dihydro-1-benzofuran-5-yl)[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.193 |
| 7GZB Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000495-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.193 |
| 7GZC Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000588-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKF (3R)-3-(4-fluorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.19 Å R-free 0.212 |
| 7GZC Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000588-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.19 Å R-free 0.212 |
| 7GZD Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000593-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKG (3R)-3-(pyridin-4-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.190 |
| 7GZD Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000593-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.190 |
| 7GZE Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000601-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKH (3R)-3-(4-bromophenyl)-3-{[5-(dimethylamino)pyridine-2-carbonyl]amino}propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.14 Å R-free 0.200 |
| 7GZE Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000601-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.14 Å R-free 0.200 |
| 7GZF Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000605-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKI (3R)-3-(4-bromophenyl)-3-[(1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.18 Å R-free 0.204 |
| 7GZF Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000605-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.18 Å R-free 0.204 |
| 7GZG Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000620-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKP (3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.25 Å R-free 0.203 |
| 7GZG Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000620-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.25 Å R-free 0.203 |
| 7GZH Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000670-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKQ (3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.25 Å R-free 0.255 |
| 7GZH Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000670-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.25 Å R-free 0.255 |
| 7GZI Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000753-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKR 3-[4-(cyclopropylcarbamamido)benzamido]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.30 Å R-free 0.233 |
| 7GZI Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000753-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.30 Å R-free 0.233 |
| 7GZJ Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000789-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKS (2R)-(2,3-dihydro-1,4-benzodioxin-6-yl)[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.48 Å R-free 0.277 |
| 7GZJ Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000789-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.48 Å R-free 0.277 |
| 7GZK Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000877-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AI8 N-{(1R)-1-[(3R)-oxolan-3-yl]ethyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.221 |
| 7GZK Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000877-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.221 |
| 7GZL Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008304-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AI9 (3R)-3-[4-(cyclopropylcarbamamido)benzamido]-3-[3-(difluoromethyl)phenyl]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.214 |
| 7GZL Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008304-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.214 |
| 7GZM Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008324-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKT N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.210 |
| 7GZM Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008324-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.16 Å R-free 0.210 |
| 7GZN Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008351-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKU (4S)-4-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-proline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.26 Å R-free 0.213 |
| 7GZN Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008351-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.26 Å R-free 0.213 |
| 7GZO Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008338-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKV 3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-L-alanine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.20 Å R-free 0.195 |
| 7GZO Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008338-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.20 Å R-free 0.195 |
| 7GZQ Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008379-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKV 3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-L-alanine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.43 Å R-free 0.242 |
| 7GZQ Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008379-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.43 Å R-free 0.242 |
| 7GZR Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008273-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AKZ (3S)-3-[3-(methanesulfonamido)phenyl]-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.46 Å R-free 0.237 |
| 7GZR Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008273-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.46 Å R-free 0.237 |
| 7GZS Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008340-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AK0 N-[(1R)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.85 Å R-free 0.246 |
| 7GZS Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008340-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.85 Å R-free 0.246 |
| 7GZT Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008348-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AK1 4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.89 Å R-free 0.268 |
| 7GZT Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008348-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.89 Å R-free 0.268 |
| 7GZU Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008674-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1AK2 7-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.19 Å R-free 0.210 |
| 7GZU Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008674-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES (pH 9.5) and 30% PEG-3000
|
Resolution 1.19 Å R-free 0.210 |
| 7GZV Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012336-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AK3 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-[(3R)-1-methylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.18 Å R-free 0.229 |
| 7GZW Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012338-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AK4 (3M)-3-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.147 |
| 7GZX Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011176-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AK5 7-[(1S)-2-methyl-1-{[(6M)-6-{5-[(methylamino)methyl]furan-3-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.194 |
| 7GZY Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011144-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AK6 (4M)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.157 |
| 7GZZ Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011184-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AK7 2-[(4M)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N-methylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.17 Å R-free 0.192 |
| 7H00 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011221-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ALQ (4M)-4-(4-{[(1S)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.18 Å R-free 0.171 |
| 7H01 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011192-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ALR 7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.38 Å R-free 0.202 |
| 7H02 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000455-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ALS N-[(1S)-1-(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.188 |
| 7H03 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000452-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ALY N-[(2R)-1,1-difluoro-3-methylbutan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.22 Å R-free 0.236 |
| 7H04 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000453-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AJW (2R)-3-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.195 |
| 7H05 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008287-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AL0 N-[(1S)-2-methyl-1-(1-methyl-1H-pyrazol-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.192 |
| 7H06 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0010739-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AL1 7-{(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.24 Å R-free 0.186 |
| 7H07 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0010744-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AL4 N-[(1S,2S)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.19 Å R-free 0.236 |
| 7H08 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012346-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AL5 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.30 Å R-free 0.220 |
| 7H09 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011177-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AL6 (4M)-1-methyl-4-(4-{[(1R)-2-methyl-1-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.39 Å R-free 0.253 |
| 7H09 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011177-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AL6 (4M)-1-methyl-4-(4-{[(1R)-2-methyl-1-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.39 Å R-free 0.253 |
| 7H0A Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008485-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AL7 2-[(4P)-4-(4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N,N-dimethylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.16 Å R-free 0.204 |
| 7H0A Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008485-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AL7 2-[(4P)-4-(4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N,N-dimethylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.16 Å R-free 0.204 |
| 7H0B Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0010716-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMD (4M)-4-(4-{[(1R)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.50 Å R-free 0.227 |
| 7H0B Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0010716-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AMD (4M)-4-(4-{[(1R)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.50 Å R-free 0.227 |
| 7H0C Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012349-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AME 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.43 Å R-free 0.212 |
| 7H0C Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012349-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AME 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.43 Å R-free 0.212 |
| 7H0D Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011446-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AIP 7-[(1S)-1-{[(6P)-6-(1,3-dimethyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.30 Å R-free 0.255 |
| 7H0E Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011153-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMF 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.37 Å R-free 0.223 |
| 7H0E Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011153-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AMF 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide × 1 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.37 Å R-free 0.223 |
| 7H0F Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011207-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMG N-cyclopropyl-4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.26 Å R-free 0.226 |
| 7H0F Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011207-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AMG N-cyclopropyl-4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.26 Å R-free 0.226 |
| 7H0G Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011210-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMI (4S)-6-{(1S)-1-[(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-2,3-dihydro-4H-1,4lambda~4~-benzoxathiin-4-one × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.18 Å R-free 0.185 |
| 7H0G Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011210-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AMI (4S)-6-{(1S)-1-[(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-2,3-dihydro-4H-1,4lambda~4~-benzoxathiin-4-one × 1 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.18 Å R-free 0.185 |
| 7H0H Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011204-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMJ N-ethyl-4-{[(1S)-2-methyl-1-(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.31 Å R-free 0.213 |
| 7H0H Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011204-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AMJ N-ethyl-4-{[(1S)-2-methyl-1-(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.31 Å R-free 0.213 |
| 7H0I Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012317-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMK 4-{[(1R)-1-(4,4-dioxo-3,4-dihydro-2H-1,4lambda~6~-benzoxathiin-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.19 Å R-free 0.186 |
| 7H0J Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012318-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AML 6-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-2,3-dihydro-4H-1,4lambda~6~-benzoxathiine-4,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.230 |
| 7H0J Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012318-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AML 6-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-2,3-dihydro-4H-1,4lambda~6~-benzoxathiine-4,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.230 |
| 7H0K Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011076-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMP 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazin-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.30 Å R-free 0.282 |
| 7H0L Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011436-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMQ 4-{[(S)-cyclopropyl(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)methyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.59 Å R-free 0.245 |
| 7H0L Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011436-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AMQ 4-{[(S)-cyclopropyl(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)methyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.59 Å R-free 0.245 |
| 7H0M Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011428-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMR 2-[(4P)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.46 Å R-free 0.317 |
| 7H0M Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011428-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AMR 2-[(4P)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.46 Å R-free 0.317 |
| 7H0N Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011215-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMS 7-[(1R)-1-({(6M)-6-[(4R)-imidazo[1,5-a]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.41 Å R-free 0.199 |
| 7H0N Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011215-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AMS 7-[(1R)-1-({(6M)-6-[(4R)-imidazo[1,5-a]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.41 Å R-free 0.199 |
| 7H0O Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012310-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMT 7-{(1S)-2-methyl-1-[(9H-purin-6-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.18 Å R-free 0.198 |
| 7H0P Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008445-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMU (2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.31 Å R-free 0.240 |
| 7H0Q Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013821-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMV 4-{[(1S)-1-(2-aminopyridin-4-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.199 |
| 7H0Q Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013821-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AMV 4-{[(1S)-1-(2-aminopyridin-4-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.199 |
| 7H0R Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013730-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AMW 7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.21 Å R-free 0.216 |
| 7H0S Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013769-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANI 4-{[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.29 Å R-free 0.196 |
| 7H0S Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013769-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1ANI 4-{[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.29 Å R-free 0.196 |
| 7H0T Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013772-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANJ 7-[(1S)-1-{[(6M)-6-{3-[(4-acetylpiperazin-1-yl)methyl]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.66 Å R-free 0.293 |
| 7H0U Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013775-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANK 7-[(1S)-2-methyl-1-({(6M)-6-[(4R)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.47 Å R-free 0.247 |
| 7H0V Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013318-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANL 4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-(2-hydroxyethyl)benzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.28 Å R-free 0.218 |
| 7H0W Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013738-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANP 7-{(1R)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-thiopyrano[2,3-b]pyridine-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.16 Å R-free 0.204 |
| 7H0X Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013255-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANQ (4M)-1-methyl-4-(4-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.30 Å R-free 0.218 |
| 7H0X Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013255-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1ANQ (4M)-1-methyl-4-(4-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.30 Å R-free 0.218 |
| 7H0Y Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013258-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANR 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-(1-methylazetidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.51 Å R-free 0.283 |
| 7H0Y Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013258-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1ANR 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-(1-methylazetidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.51 Å R-free 0.283 |
| 7H0Z Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013269-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANS 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.23 Å R-free 0.193 |
| 7H10 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013259-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANV 7-[(1R)-1-{[6-(methanesulfonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.18 Å R-free 0.206 |
| 7H11 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013392-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANW 7-[(1R)-1-{[(6M)-6-(2,5-dihydrofuran-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.30 Å R-free 0.233 |
| 7H12 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013388-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANX 7-[(1R)-2-methyl-1-{[(6M)-6-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.192 |
| 7H13 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013385-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANU 7-[(1R)-1-{[(6M)-6-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.22 Å R-free 0.213 |
| 7H14 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013383-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANY 7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.189 |
| 7H15 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013387-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1ANZ 7-[(1R)-1-{[(6M)-6-{2-[2-(dimethylamino)ethoxy]pyridin-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.18 Å R-free 0.185 |
| 7H16 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0015776-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AN0 7-{(1R)-1-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.18 Å R-free 0.201 |
| 7H17 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013389-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AN2 7-[(1R)-1-{[6-(2-aminopyrimidin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.19 Å R-free 0.184 |
| 7H18 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013390-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AN3 7-[(1R)-1-({6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.17 Å R-free 0.182 |
| 7H19 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013827-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AN4 4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.173 |
| 7H19 Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013827-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AN4 4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.173 |
| 7H1A Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013833-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AL7 2-[(4P)-4-(4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N,N-dimethylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.179 |
| 7H1A Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013833-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1AL7 2-[(4P)-4-(4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N,N-dimethylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.179 |
| 7H1B Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013839-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AN5 7-{(1S)-1-[(6,7-dihydro[1,4]dioxino[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.47 Å R-free 0.247 |
| 7H1C Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0014597-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AOA 7-[(1S)-1-{[(5R,8S)-10-acetyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.44 Å R-free 0.254 |
| 7H1D Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011198-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AOB 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-[(3R)-1-methylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.19 Å R-free 0.186 |
| 7H1E Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008674-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AK2 7-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.14 Å R-free 0.192 |
| 7H1F Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0015381-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AK0 N-[(1R)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.15 Å R-free 0.205 |
| 7H1G Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012329-001 Deposited 2024-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1AOC 7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES (pH 6.50) and 30 % w/v PEG 4000
|
Resolution 1.24 Å R-free 0.203 |
| 7HC4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3367 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A03 ethyl {4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}carbamate × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7HC4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3367 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7HC5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3765 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A02 (5R)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-2-one × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.159 |
| 7HC5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3765 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.159 |
| 7HC6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3764 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A01 (5S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-2-one × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.160 |
| 7HC6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3764 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.160 |
| 7HC7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-4051 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A00 N-cyclopropyl-N'-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.158 |
| 7HC7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-4051 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.158 |
| 7HC8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3763 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A0Z (5S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.169 |
| 7HC8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3763 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.169 |
| 7HC9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3762 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A0R (5R)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.177 |
| 7HC9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3762 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.177 |
| 7HCA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-4636 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A0Q 1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.173 |
| 7HCA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-4636 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.173 |
| 7HCB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000286 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HCB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000286 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | A1A2H N-cyclopropyl-5-{[(1-phenyl-1H-tetrazol-5-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HCC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000296 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A41 3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazol-2(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.150 |
| 7HCC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000296 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.150 |
| 7HCD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000303 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A42 (3R,6S)-6-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperidine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HCD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000303 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HCE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000002 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1A47 1-[(1R,6S,8R)-8lambda~4~-thia-7,9-diazatetracyclo[4.3.0.0~1,8~.0~6,8~]nona-2,4-diene-2-sulfonyl]-L-proline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.148 |
| 7HCE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000002 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.148 |
| 7HCF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000313 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A49 (2S)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 A1A5A (2R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.150 |
| 7HCF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000313 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.150 |
| 7HCG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000316 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A5B 3-[(2H-1,3-benzodioxole-5-carbonyl)amino]thiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.149 |
| 7HCG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000316 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.149 |
| 7HCH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000317 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A5C 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]benzoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.159 |
| 7HCH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000317 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.159 |
| 7HCI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000321 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A19 7-benzyl-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.149 |
| 7HCI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000321 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.149 |
| 7HCJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000328 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A5D (2R)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid × 1 A1A5E (2S)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.153 |
| 7HCJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000328 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.153 |
| 7HCK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000329 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A5F (2S)-6-methyl-N-[(4S)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.156 |
| 7HCK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000329 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.156 |
| 7HCL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000341 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A5J 2-[2-(6-methyl-4-oxothieno[2,3-d][1,2,3]triazin-3(4H)-yl)ethyl]-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.155 |
| 7HCL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000341 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.155 |
| 7HCM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000348 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A5K (3R,4R)-1-[2-(hydroxymethyl)-1-methyl-1H-1,3-benzimidazole-5-carbonyl]-4-methylpiperidine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.156 |
| 7HCM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000348 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.156 |
| 7HCN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000288 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A5W (2S)-(3-oxo-1,2-benzothiazol-2(3H)-yl)(phenyl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 7HCN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000288 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 7HCO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000291 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 A1A5X 4-fluoro-3-({[1-(propan-2-yl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.87 Å R-free 0.153 |
| 7HCO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000291 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.87 Å R-free 0.153 |
| 7HCP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000338 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A5Y (8R)-6-(7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)-6-azaspiro[4.5]decane-8-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.96 Å R-free 0.166 |
| 7HCP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000338 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.96 Å R-free 0.166 |
| 7HCQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000345 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A50 7-methyl-N-[6-(methylamino)pyridin-3-yl]-1-benzothiophene-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.169 |
| 7HCQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000345 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.169 |
| 7HCR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000611 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1A56 (3S)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide × 1 A1A57 (3R)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 7HCR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000611 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 7HCS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000609 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1A58 [(2S,4S)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.165 |
| 7HCS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000609 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.165 |
| 7HCT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000612 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A6N (3R)-3-ethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.175 |
| 7HCT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000612 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.175 |
| 7HCU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000616 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A6O (3R,4R)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.170 |
| 7HCU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000616 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.170 |
| 7HCV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000610 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 A1A6P (3R,5R)-5-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.161 |
| 7HCV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000610 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.161 |
| 7HCW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0001444 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A6Q (3R,4S)-4-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]oxolan-3-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7HCW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0001444 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7HCX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003571 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A6V 1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclobutan-1-ol × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.164 |
| 7HCX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003571 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.164 |
| 7HCY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003701 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A6U (1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethane-1,2-diol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.171 |
| 7HCY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003701 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.171 |
| 7HCZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003702 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A6X [(8R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]methanol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.155 |
| 7HCZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003702 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.155 |
| 7HD0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003703 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A6Y (2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-5-yl)propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.158 |
| 7HD0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003703 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.158 |
| 7HD1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003704 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A6Z [(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.159 |
| 7HD1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003704 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.159 |
| 7HD2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003705 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 DMS DIMETHYL SULFOXIDE × 1 A1A60 (2S)-3-(furan-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.167 |
| 7HD2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003705 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.167 |
| 7HD3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003707 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A61 [(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.169 |
| 7HD3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003707 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.169 |
| 7HD4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003708 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A62 [(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.4]nonan-3-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.162 |
| 7HD4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003708 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.162 |
| 7HD5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003709 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A63 (2S)-3-(benzyloxy)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 A1A64 (2R)-3-(benzyloxy)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.168 |
| 7HD5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003709 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.168 |
| 7HD6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0001445 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A65 2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.164 |
| 7HD6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0001445 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.164 |
| 7HD7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003710 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A66 [(6S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-yl]methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.157 |
| 7HD7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003710 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.157 |
| 7HD8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003711 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A68 (2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(thiophen-2-yl)propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.163 |
| 7HD8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003711 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.163 |
| 7HD9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003713 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A7W [(1S,3S,4R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.163 |
| 7HD9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003713 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.163 |
| 7HDA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003715 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A7Z (2S)-2-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.161 |
| 7HDA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003715 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.161 |
| 7HDB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003717 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1A70 [(3R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-3-yl]methanol × 1 A1A71 [(3S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-3-yl]methanol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.160 |
| 7HDB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003717 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.160 |
| 7HDC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003718 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A72 (1R,2R)-1-(4-chlorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,3-diol × 2 A1A73 (1R,2S)-1-(4-chlorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,3-diol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7HDC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003718 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7HDD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003719 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A75 [(2R,5S)-5-tert-butyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.160 |
| 7HDD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003719 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.160 |
| 7HDE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003720 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A76 [(2S,3aS,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.153 |
| 7HDE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003720 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.153 |
| 7HDF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003721 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1A77 [(2R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HDF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003721 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HDG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003722 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A78 [(2S,4R)-4-tert-butyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.160 |
| 7HDG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003722 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.160 |
| 7HDH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003726 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A8F [(2R)-5,5-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol × 2 A1A8E [(2S)-5,5-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7HDH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003726 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7HDI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003727 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A8G [(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.166 |
| 7HDI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003727 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.166 |
| 7HDJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003728 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A8H [(7S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-yl]methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.06 Å R-free 0.176 |
| 7HDJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003728 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.06 Å R-free 0.176 |
| 7HDK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003730 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A8D (2S,3R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,3-diol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7HDK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003730 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7HDL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003731 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A8J 2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-2,3-dihydro-1H-inden-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.169 |
| 7HDL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003731 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.169 |
| 7HDM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003732 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A8K (4S)-4-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-proline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.164 |
| 7HDM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003732 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.164 |
| 7HDN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003734 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1A8L (2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,4-diol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.172 |
| 7HDN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003734 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.172 |
| 7HDO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003637 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A8M (2S)-4,4,4-trifluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.181 |
| 7HDO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003637 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.181 |
| 7HDP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003638 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A8W (2S)-2-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7HDP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003638 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7HDQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003639 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 DMS DIMETHYL SULFOXIDE × 1 A1A8X (1S,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.158 |
| 7HDQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003639 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.158 |
| 7HDR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003640 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A80 (2S)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 A1A8Z (2R)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7HDR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003640 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7HDS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003641 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A81 (2S)-3-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.162 |
| 7HDS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003641 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.162 |
| 7HDT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003642 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A82 (1S,3S)-1-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,4-diol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.154 |
| 7HDT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003642 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.154 |
| 7HDU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003643 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A83 (2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.167 |
| 7HDU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003643 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.167 |
| 7HDV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003644 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A84 (2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pent-4-yn-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.158 |
| 7HDV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003644 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.158 |
| 7HDW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003646 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A85 (3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.171 |
| 7HDW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003646 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.171 |
| 7HDX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003648 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A86 (2S)-4,4-dimethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.08 Å R-free 0.175 |
| 7HDX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003648 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.08 Å R-free 0.175 |
| 7HDY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003650 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A87 (2R)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 A1A88 (2S)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.159 |
| 7HDY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003650 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.159 |
| 7HDZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003651 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A89 (2S)-2-cyclopropyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.170 |
| 7HDZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003651 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.170 |
| 7HE0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003652 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9A (R)-phenyl[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.160 |
| 7HE0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003652 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.160 |
| 7HE1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003655 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9D [(2S,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.171 |
| 7HE1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003655 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.171 |
| 7HE2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003656 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 A1A9E [(2R,4R)-4-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.160 |
| 7HE2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003656 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.160 |
| 7HE3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003657 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9F (2S)-3-(1-methyl-1H-pyrazol-4-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.162 |
| 7HE3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003657 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.162 |
| 7HE4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003658 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A9G (2S)-3-(1,3-dioxolan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.155 |
| 7HE4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003658 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.155 |
| 7HE5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003659 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9H (2R)-2-(furan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.161 |
| 7HE5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003659 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.161 |
| 7HE6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003660 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9I (2S)-3-[(2R)-oxolan-2-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.07 Å R-free 0.181 |
| 7HE6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003660 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.07 Å R-free 0.181 |
| 7HE7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003662 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9J (2S)-3-cyclopropyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 7HE7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003662 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 7HE8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003664 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9K (3aR,6S,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.167 |
| 7HE8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003664 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.167 |
| 7HE9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003665 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 2 A1A9L (2S)-3-[(3S)-oxolan-3-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.161 |
| 7HE9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003665 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.161 |
| 7HEA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003666 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A9M (1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.155 |
| 7HEA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003666 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.155 |
| 7HEB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003667 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9N (3R)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.161 |
| 7HEB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003667 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.161 |
| 7HEC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003669 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9O (2S,3R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7HEC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003669 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7HED PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003670 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9T {1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}methanol × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.159 |
| 7HED PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003670 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.159 |
| 7HEE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003671 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9Q (2S)-3-(dimethylamino)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.161 |
| 7HEE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003671 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.161 |
| 7HEF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003673 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9R (2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-2-yl)propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.153 |
| 7HEF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003673 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.153 |
| 7HEG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003674 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9S (2R)-3-(2-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.158 |
| 7HEG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003674 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.158 |
| 7HEH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003675 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 DMS DIMETHYL SULFOXIDE × 1 A1A9U (2R)-3-(3-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.154 |
| 7HEH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003675 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.154 |
| 7HEI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003677 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9V (2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.155 |
| 7HEI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003677 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.155 |
| 7HEJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003679 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9W (2S)-2-[(3R)-oxolan-3-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.155 |
| 7HEJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003679 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.155 |
| 7HEK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003681 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A9X [(1s,4s)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.160 |
| 7HEK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003681 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.160 |
| 7HEL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003683 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A9Z (2S)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 A1A9Y (2R)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.158 |
| 7HEL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003683 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.158 |
| 7HEM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003684 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A91 (2R)-3-(3,4-dimethylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 A1A90 (2S)-3-(3,4-dimethylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HEM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003684 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HEN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003685 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A92 [(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.155 |
| 7HEN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003685 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.155 |
| 7HEO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003686 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A94 (2S)-3-(4-iodophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 A1A93 (2R)-3-(4-iodophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.153 |
| 7HEO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003686 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.153 |
| 7HEP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003688 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A95 {1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopropyl}methanol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.152 |
| 7HEP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003688 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.152 |
| 7HEQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003690 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A96 (2R)-3-cyclohexyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 7HEQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003690 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 7HER PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003691 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 2 A1A97 (2S)-3-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.160 |
| 7HER PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003691 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.160 |
| 7HES PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003692 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1A98 {1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentyl}methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.170 |
| 7HES PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003692 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.170 |
| 7HET PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003693 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BAB (2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol × 1 A1BAC (2S)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.155 |
| 7HET PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003693 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.155 |
| 7HEU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003695 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BAA 2-ethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7HEU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003695 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7HEV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003696 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BAD (2R)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 A1BAE (2S)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.156 |
| 7HEV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003696 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.156 |
| 7HEW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003697 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A99 (2R)-2-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.157 |
| 7HEW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003697 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.157 |
| 7HEX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003733 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1BAG [(2S,5R)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.160 |
| 7HEX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003733 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.160 |
| 7HEY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003635 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1BAI (2S,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol × 1 A1BAJ (2R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.158 |
| 7HEY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003635 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.158 |
| 7HEZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003649 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1BAH (2S)-2-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HEZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003649 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HF0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003661 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 A1BAK (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 7HF0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003661 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 7HF1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003761 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BAM 1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.162 |
| 7HF1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003761 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.162 |
| 7HF2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004062 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BAN (1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.160 |
| 7HF2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004062 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.160 |
| 7HF3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004064 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BAP [(2S,4R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol × 1 A1BAQ [(2R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.165 |
| 7HF3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004064 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.165 |
| 7HF4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004066 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | TFA trifluoroacetic acid × 1 DMS DIMETHYL SULFOXIDE × 2 A1BAO 4-{(2S)-3-hydroxy-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}phenol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.154 |
| 7HF4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004066 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.154 |
| 7HF5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003758 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BAS 2-methyl-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.166 |
| 7HF5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003758 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.166 |
| 7HF6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003760 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 A1BAT 1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclopentan-1-ol × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.165 |
| 7HF6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003760 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.165 |
| 7HF7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004063 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1BAR [(2R,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.151 |
| 7HF7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004063 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.151 |
| 7HF8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004329 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BAU (1r,4r)-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.167 |
| 7HF8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004329 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.167 |
| 7HF9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004194 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BAV 4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.162 |
| 7HF9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004194 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.162 |
| 7HFA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004195 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BAW 4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.161 |
| 7HFA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004195 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.161 |
| 7HFB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004331 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BAX (1r,4r)-4-methyl-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.12 Å R-free 0.179 |
| 7HFB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004331 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.12 Å R-free 0.179 |
| 7HFC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004126 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BAY 2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol × 1 A1BAZ 2-[(2S)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.165 |
| 7HFC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004126 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.165 |
| 7HFD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004127 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BA8 2-[(1S,3aR,7aS)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1H-isoindol-1-yl]propan-2-ol × 1 A1BA9 2-[(1S,3aS,7aR)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1H-isoindol-1-yl]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.171 |
| 7HFD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004127 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.171 |
| 7HFE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004128 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BA5 2-[(1S,2R,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.0]heptan-2-yl]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.167 |
| 7HFE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004128 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.167 |
| 7HFF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004307 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BA6 (1S,3R)-3-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.166 |
| 7HFF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004307 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.166 |
| 7HFG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004308 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BA7 4,4-difluoro-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.166 |
| 7HFG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004308 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.166 |
| 7HFH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004311 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1BBI (3R)-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-3-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.160 |
| 7HFH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004311 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.160 |
| 7HFI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004312 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 A1BBJ (1r,4r)-4-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.163 |
| 7HFI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004312 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.163 |
| 7HFJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004313 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BBK (1R,4S,5R)-4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-2-oxabicyclo[3.1.1]heptan-4-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.160 |
| 7HFJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004313 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.160 |
| 7HFK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004314 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BBL 4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.170 |
| 7HFK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004314 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.170 |
| 7HFL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004319 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BBM 4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7HFL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004319 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7HFM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004320 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BBN (1R,2R,4S)-2-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}bicyclo[2.2.2]octan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.163 |
| 7HFM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004320 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.163 |
| 7HFN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004322 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BBO (3R)-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-3-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.158 |
| 7HFN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004322 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.158 |
| 7HFO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004309 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BBP (1S,3R)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-3-(trifluoromethyl)cyclohexan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.160 |
| 7HFO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004309 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.160 |
| 7HFP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004318 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1BBQ 4-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.156 |
| 7HFP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004318 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.156 |
| 7HFQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005994 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BBR [(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.168 |
| 7HFQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005994 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.168 |
| 7HFR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005997 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1BBS (3aS,6S,6aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.157 |
| 7HFR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005997 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.157 |
| 7HFS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005998 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BBT [(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,5,6-tetrahydropyridin-2-yl]methanol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.152 |
| 7HFS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005998 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.152 |
| 7HFT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006000 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BBU 4-[(2R)-2-tert-butylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.169 |
| 7HFT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006000 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.169 |
| 7HFU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006002 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BBX [(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HFU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006002 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HFV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005158 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BBY (2S,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol × 1 A1BBZ (2R,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.189 |
| 7HFV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005158 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.189 |
| 7HFW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005216 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BB0 4-[(2R)-2-(propan-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.161 |
| 7HFW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005216 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.161 |
| 7HFX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005266 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BCC 2-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.151 |
| 7HFX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005266 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.151 |
| 7HFY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006217 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BCD 1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HFY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006217 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.154 |
| 7HFZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006220 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BCE (1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.164 |
| 7HFZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006220 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.164 |
| 7HHS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000411 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A7O 1-({6-[(1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)pyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.148 |
| 7HHS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000411 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.148 |
| 7HHT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000372 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 A1A7P 1-{[(5P)-5-(3-fluoropyridin-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one × 2 BR BROMIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.157 |
| 7HHT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000372 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.157 |
| 7HHU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000528 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A7M (3R)-3-(2,4-difluorophenyl)-3-[(6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonyl)amino]propanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.179 |
| 7HHU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000528 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.179 |
| 7HHV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000527 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 A1A7L (3R)-3-(2,4-difluorophenyl)-3-{[(4R)-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino}propanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.166 |
| 7HHV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000527 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.166 |
| 7HHW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000724 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A7K (5S)-1-[(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.168 |
| 7HHW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000724 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.168 |
| 7HHX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000729 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1A7J 4-{[(5S)-2-oxo-5-(thiophen-2-yl)pyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.182 |
| 7HHX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000729 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.182 |
| 7HHY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000700 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A7I (5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.172 |
| 7HHY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000700 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.172 |
| 7HHZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000703 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A7H (5S)-1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.170 |
| 7HHZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000703 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.170 |
| 7HI0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000708 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A7G (5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.162 |
| 7HI0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000708 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.162 |
| 7HI1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000712 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A7F (5S)-1-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.168 |
| 7HI1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000712 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.168 |
| 7HI2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000682 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A7E (5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.171 |
| 7HI2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000682 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.171 |
| 7HI3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000688 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A7D (5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.162 |
| 7HI3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000688 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.162 |
| 7HI4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000689 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A7C (5S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.178 |
| 7HI4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000689 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.178 |
| 7HI5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000737 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A7B (5S)-1-[(9H-pyrimido[4,5-b]indol-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.174 |
| 7HI5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000737 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.174 |
| 7HI6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004099 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A69 (2R)-3-methyl-2-{[(6P)-6-(1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.162 |
| 7HI6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004099 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.162 |
| 7HI7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004197 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1A7A (2R)-2-[(8-amino-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylbutan-1-ol × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.09 Å R-free 0.173 |
| 7HI7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004197 Deposited 2024-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.09 Å R-free 0.173 |
| 7HPI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_6 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJ2 6-{[(3-fluorophenyl)methyl]sulfanyl}-9H-purine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.166 |
| 7HPI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_6 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.166 |
| 7HPJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_28 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJ3 (1R,2S)-2-[(thieno[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.168 |
| 7HPJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_28 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.168 |
| 7HPK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_79 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJ4 (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.183 |
| 7HPK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_79 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.183 |
| 7HPL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_8 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJI 4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.162 |
| 7HPL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_8 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.162 |
| 7HPM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_42 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1BJ5 (2S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.181 |
| 7HPM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_42 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.181 |
| 7HPN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_87 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJ6 [(3R)-3-(propan-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.159 |
| 7HPN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_87 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.159 |
| 7HPO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1695_15 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJ7 (3R)-1-(5-cyanopyridin-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.162 |
| 7HPO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1695_15 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.162 |
| 7HPP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1695_54 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BKE (1S,2S)-N-[3,5-difluoro-4-(methanesulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropane-1-carboxamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.157 |
| 7HPP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1695_54 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.157 |
| 7HPQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_25 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BKD 4-[(2,4,6-trifluorophenyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.188 |
| 7HPQ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_25 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.188 |
| 7HPR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_50 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BKC (1S,6R)-10-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,10-diazabicyclo[4.3.1]decan-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.170 |
| 7HPR PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_50 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.04 Å R-free 0.170 |
| 7HPS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_83 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BKB 1-{[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}cyclopropane-1-carboxamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.154 |
| 7HPS PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_83 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.154 |
| 7HPT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_72 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1BKA 9-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.168 |
| 7HPT PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_72 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.168 |
| 7HPU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1718_59 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJO (3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]piperidine-2,6-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.161 |
| 7HPU PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1718_59 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.161 |
| 7HPV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1879_22 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJN N-(2-acetamido-1,3-thiazole-5-sulfonyl)-1-(3,4-dichlorophenyl)cyclobutane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.142 |
| 7HPV PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1879_22 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.142 |
| 7HPW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_56 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BKQ 4-{[(1S)-2-bromocyclohex-2-en-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide × 1 A1CM4 4-{[(1R)-2-bromocyclohex-2-en-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.165 |
| 7HPW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_56 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.165 |
| 7HPX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_92 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BKP 7-fluoro-N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-9H-pyrimido[4,5-b]indol-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.157 |
| 7HPX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_92 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.157 |
| 7HPY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_91 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BKO (1s,3s)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylcyclobutan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.166 |
| 7HPY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_91 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.166 |
| 7HPZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1705_34 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BKN 6-cyclopropyl-N-{[(3S)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.164 |
| 7HPZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1705_34 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.164 |
| 7HQ0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_49 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJM 2-(5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carbonyl)-6-cyclopropyl-1lambda~6~,2,6-thiadiazinane-1,1-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.163 |
| 7HQ0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_49 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.163 |
| 7HQ1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_67 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BKM 4-bromo-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pent-4-enamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.166 |
| 7HQ1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_67 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.166 |
| 7HQ2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_92 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BKL N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-dimethylbutanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.171 |
| 7HQ2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_92 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.171 |
| 7HQ3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1709_75 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1BKK 2-bromo-3-fluoro-4-[(propan-2-yl)oxy]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.159 |
| 7HQ3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1709_75 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.159 |
| 7HQ4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_78 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1BKI 3-{(3R)-3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl}-1,3-oxazolidin-2-one × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 7HQ4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_78 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 7HQ5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_85 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BKH (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylcyclohexane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.187 |
| 7HQ5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_85 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.187 |
| 7HQ6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1702_11 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJJ (4R)-N-[(1s,4S)-4-(3-hydroxy-2-methylbenzamido)cyclohexyl]imidazo[1,2-a]pyrimidine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.170 |
| 7HQ6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1702_11 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.170 |
| 7HQ7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_26 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BKF 6-{[(3-ethylphenyl)methyl]sulfanyl}-9H-purine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.151 |
| 7HQ7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_26 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.151 |
| 7HQ8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_95 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BKG (3R)-1-(2-fluoroethyl)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.152 |
| 7HQ8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_95 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.152 |
| 7HQ9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_45 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJ8 (5S)-5-{[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-4,4-dimethylpyrrolidin-2-one × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.183 |
| 7HQ9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_45 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.183 |
| 7HQA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1716_34 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1BJ9 4-{[(2-fluoro-5-hydroxyphenyl)methyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.171 |
| 7HQA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1716_34 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.171 |
| 7HQB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1705_4 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJL [(5S)-7-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[3.5]nonan-5-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.170 |
| 7HQB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1705_4 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.170 |
| 7HQC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_6 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1BJQ 5-ethyl-N-(4,4,4-trifluoro-2,2-dimethylbutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.153 |
| 7HQC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_6 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.153 |
| 7HQD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_48 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJK phenyl(4-{[(9H-purin-6-yl)sulfanyl]methyl}phenyl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.164 |
| 7HQD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_48 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.164 |
| 7HQE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_79 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJR 7-fluoro-N-[(3R)-oxolan-3-yl]-9H-pyrimido[4,5-b]indol-4-amine × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 7HQE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_79 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.163 |
| 7HQF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_16 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJS 6-({[3-(difluoromethyl)phenyl]methyl}sulfanyl)-9H-purine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.159 |
| 7HQF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_16 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.159 |
| 7HQG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_97 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJ1 6-{[(3-chloro-4-fluorophenyl)methyl]sulfanyl}-9H-purine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7HQG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_97 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7HQH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_71 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJ0 (3R)-3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbutanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.157 |
| 7HQH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_71 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.157 |
| 7HQI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_88 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJZ 3-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-en-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7HQI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_88 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.158 |
| 7HQJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_48 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJY N-[(1R)-2,2-dimethylcyclopentyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.165 |
| 7HQJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_48 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.165 |
| 7HQK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1702_58 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJX N'-(3,5-dichloro-4-methylbenzene-1-sulfonyl)-2-hydroxybenzohydrazide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.166 |
| 7HQK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1702_58 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.166 |
| 7HQL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_78 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJW 3-{2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl}-1,3-oxazolidin-2-one × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.160 |
| 7HQL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_78 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.160 |
| 7HQM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_76 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJV (4R)-4-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1-propylpyrrolidin-2-one × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.147 |
| 7HQM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_76 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.147 |
| 7HQN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_32 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1BJU 1-(3-bromo-4-chlorophenyl)cyclopropane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.156 |
| 7HQN PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_32 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.156 |
| 7HQO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_89 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJT (1R)-1-{1-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopropyl}-2-methoxyethan-1-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.169 |
| 7HQO PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_89 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.169 |
| 7HQP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_9 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1BJP 4-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.156 |
| 7HQP PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_9 Deposited 2024-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.156 |
| 7HUC PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment B07 from the F2X-Entry Screen in monoclinic space group Deposited 2025-01-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UIS N-[3-(diethylamino)phenyl]ethanamide × 4 DMS DIMETHYL SULFOXIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.52 Å R-free 0.235 |
| 7HUD PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment B08 from the F2X-Entry Screen in monoclinic space group Deposited 2025-01-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | T9S ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate × 2 DMS DIMETHYL SULFOXIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.61 Å R-free 0.229 |
| 7HUE PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment D08 from the F2X-Entry Screen in monoclinic space group Deposited 2025-01-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1BNP N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N,N',N'-trimethylurea × 2 DMS DIMETHYL SULFOXIDE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.70 Å R-free 0.233 |
| 7I13 PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment B05 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 1 NA SODIUM ION × 1 A1BVZ 2-acetylbenzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 2.00 Å R-free 0.262 |
| 7I14 PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment B08 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 T9S ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.95 Å R-free 0.269 |
| 7I15 PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment C02 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 SYA 2,4,5-tris(fluoranyl)-3-methoxy-benzoic acid × 2 NA SODIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 2.00 Å R-free 0.282 |
| 7I16 PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment C07 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 VN9 3,4-dihydro-1~{H}-quinolin-2-one × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 2.13 Å R-free 0.273 |
| 7I17 PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment C10 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 1 TJV 1,3-benzodioxole-5-carbothioamide × 1 DMS DIMETHYL SULFOXIDE × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.69 Å R-free 0.260 |
| 7I18 PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment D04 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | R9D methyl 4-fluoro-D-phenylalaninate × 1 DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 2.00 Å R-free 0.255 |
| 7I19 PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment D08 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 1 A1BVW N-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N,N',N'-trimethylurea × 2 NA SODIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.93 Å R-free 0.268 |
| 7I1A PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment D11 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 1 R9M 3-(1,3-thiazol-2-yl)propanoic acid × 3 NA SODIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.73 Å R-free 0.243 |
| 7I1C PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment E11 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 RA7 [2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.95 Å R-free 0.254 |
| 7I1D PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment F04 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 1 RB7 N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine × 1 DMS DIMETHYL SULFOXIDE × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 2.00 Å R-free 0.268 |
| 7I1E PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment G03 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 RD4 3-ethoxybenzene-1-carboximidamide × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.88 Å R-free 0.246 |
| 7I1F PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment G04 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 1 DMS DIMETHYL SULFOXIDE × 3 NA SODIUM ION × 1 T9V N-(4-methoxyphenyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.77 Å R-free 0.260 |
| 7I1G PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment G09 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 RDM (2R)-2-(acetylamino)-4-phenylbutanoic acid × 1 DMS DIMETHYL SULFOXIDE × 3 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.83 Å R-free 0.242 |
| 7I1H PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment G10 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 DMS DIMETHYL SULFOXIDE × 3 A1BVY 1-phenyl-1H-tetrazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.98 Å R-free 0.256 |
| 7I1I PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment H03 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | RDY N-[(benzyloxy)carbonyl]-N-methyl-L-alanine × 1 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.88 Å R-free 0.255 |
| 7I1J PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment H11 from the F2X-Entry Screen in orthorhombic space group Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 1 TBJ N-cyclopentyl-N'-{[(2R)-oxolan-2-yl]methyl}urea × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.7；291 K；0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.
|
Resolution 1.85 Å R-free 0.248 |
| 7IB8 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X10590 (well A03) from the KIT library Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | A1CEI 5-(4-bromophenyl)-1H-tetrazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.57 Å R-free 0.231 |
| 7IB9 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X11415 (well A09) from the KIT library Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | A1CEJ 3-methylnaphthalen-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.61 Å R-free 0.222 |
| 7IBA PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X13162 (well B06) from the KIT library Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | A1CRA 4-(2-aminoethyl)-2-iodophenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.62 Å R-free 0.242 |
| 7IBB PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X13458 (well B08) from the KIT library Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | A1CS0 (2-bromo-1,4-phenylene)dimethanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.68 Å R-free 0.236 |
| 7IBC PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X15604 (well C08) from the KIT library Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | A1CS2 2-[(1-methylcyclobutyl)sulfanyl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 2.13 Å R-free 0.295 |
| 7IBD PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X2317 (well E01) from the KIT library Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | RMN (R)-MANDELIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.54 Å R-free 0.223 |
| 7IBE PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X4071 (well F06) from the KIT library Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | A1CRB 2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.68 Å R-free 0.226 |
| 7IBF PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X4161 (well F07) from the KIT library Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | A1CS1 (3S)-3-(4-hydroxyphenyl)piperazin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.61 Å R-free 0.251 |
| 7IBG PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X5449 (well G01) from the KIT library Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | A1CS3 methyl (1S)-2-oxocyclopentane-1-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.88 Å R-free 0.231 |
| 7IBH PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X6553 (well G10) from the KIT library Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | A1CS4 (4-bromanyl-5-methyl-thiophen-2-yl)-oxidanyl-oxidanylidene-boron × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 2.03 Å R-free 0.294 |
| 7IBI PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X7214 (well H02) from the KIT library Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | A1CS5 N,N'-(pyridine-2,6-diyl)diacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.79 Å R-free 0.254 |
| 7IBJ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A01 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.52 Å R-free 0.227 |
| 7IBK PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A02 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.53 Å R-free 0.231 |
| 7IBL PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A04 (dataset 2) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.240 |
| 7IBM PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A05 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.41 Å R-free 0.225 |
| 7IBN PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A06 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.65 Å R-free 0.241 |
| 7IBO PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A07 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.51 Å R-free 0.233 |
| 7IBP PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A08 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.55 Å R-free 0.227 |
| 7IBQ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A10 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.230 |
| 7IBR PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A11 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.54 Å R-free 0.225 |
| 7IBS PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A12 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.52 Å R-free 0.233 |
| 7IBT PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo01 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.84 Å R-free 0.239 |
| 7IBU PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo02 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.82 Å R-free 0.240 |
| 7IBV PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo03 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.70 Å R-free 0.249 |
| 7IBW PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo04 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.69 Å R-free 0.244 |
| 7IBX PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo05 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.75 Å R-free 0.235 |
| 7IBY PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo06 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.84 Å R-free 0.244 |
| 7IBZ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo07 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.84 Å R-free 0.240 |
| 7IC0 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo08 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.84 Å R-free 0.239 |
| 7IC1 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo09 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.89 Å R-free 0.245 |
| 7IC2 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo12 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.79 Å R-free 0.244 |
| 7IC3 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo13 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.84 Å R-free 0.250 |
| 7IC4 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B01 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.242 |
| 7IC5 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B02 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.54 Å R-free 0.229 |
| 7IC6 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B03 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.235 |
| 7IC7 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B04 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.83 Å R-free 0.254 |
| 7IC8 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B05 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.68 Å R-free 0.232 |
| 7IC9 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B07 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.66 Å R-free 0.242 |
| 7ICA PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B07 (dataset 2) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.238 |
| 7ICB PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B09 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.61 Å R-free 0.237 |
| 7ICC PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B10 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.73 Å R-free 0.231 |
| 7ICW PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B11 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.61 Å R-free 0.238 |
| 7ICX PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B12 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.65 Å R-free 0.232 |
| 7ICY PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C01 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.79 Å R-free 0.242 |
| 7ICZ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C02 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.79 Å R-free 0.242 |
| 7ID0 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C02 (dataset 2) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.68 Å R-free 0.245 |
| 7ID1 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C03 (dataset 2) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.95 Å R-free 0.241 |
| 7ID2 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C04 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.83 Å R-free 0.237 |
| 7ID3 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C05 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.73 Å R-free 0.240 |
| 7ID4 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C06 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.57 Å R-free 0.240 |
| 7ID5 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C07 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.83 Å R-free 0.238 |
| 7ID6 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C09 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.80 Å R-free 0.245 |
| 7ID7 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C10 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.89 Å R-free 0.260 |
| 7ID8 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C11 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.84 Å R-free 0.247 |
| 7ID9 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C12 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.82 Å R-free 0.246 |
| 7IDA PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D02 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.73 Å R-free 0.242 |
| 7IDB PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D03 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.68 Å R-free 0.242 |
| 7IDC PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D04 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.68 Å R-free 0.242 |
| 7IDD PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D04 (dataset 2) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.85 Å R-free 0.248 |
| 7IDE PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D05 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.79 Å R-free 0.238 |
| 7IDF PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D06 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.54 Å R-free 0.235 |
| 7IDG PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D07 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.61 Å R-free 0.241 |
| 7IDH PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D08 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.239 |
| 7IDI PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D09 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.58 Å R-free 0.238 |
| 7IDJ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D10 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.79 Å R-free 0.238 |
| 7IDK PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D11 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.90 Å R-free 0.242 |
| 7IDL PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D12 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 2.19 Å R-free 0.381 |
| 7IDM PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D01 (dataset 2) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.89 Å R-free 0.258 |
| 7IDN PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E02 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.84 Å R-free 0.242 |
| 7IDO PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E03 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.69 Å R-free 0.240 |
| 7IDP PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E04 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.97 Å R-free 0.251 |
| 7IDQ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E05 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.77 Å R-free 0.237 |
| 7IDR PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E06 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.70 Å R-free 0.245 |
| 7IDS PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E07 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.94 Å R-free 0.249 |
| 7IDT PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E08 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 2.01 Å R-free 0.258 |
| 7IDU PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E09 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.89 Å R-free 0.245 |
| 7IDV PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E10 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.73 Å R-free 0.234 |
| 7IDW PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E11 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.79 Å R-free 0.236 |
| 7IDX PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E12 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.82 Å R-free 0.279 |
| 7IDY PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F01 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.248 |
| 7IDZ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F02 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 2.89 Å R-free 0.413 |
| 7IE0 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F03 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.57 Å R-free 0.241 |
| 7IE1 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F04 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.68 Å R-free 0.245 |
| 7IE2 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F05 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.98 Å R-free 0.265 |
| 7IE3 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F08 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.83 Å R-free 0.252 |
| 7IE4 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F09 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.68 Å R-free 0.242 |
| 7IE5 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F10 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.82 Å R-free 0.242 |
| 7IE6 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F12 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 2.45 Å R-free 0.337 |
| 7IE7 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F12 (dataset 2) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.88 Å R-free 0.237 |
| 7IE8 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G02 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.95 Å R-free 0.239 |
| 7IE9 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G03 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.83 Å R-free 0.248 |
| 7IEA PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G04 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.74 Å R-free 0.242 |
| 7IEB PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G05 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.75 Å R-free 0.235 |
| 7IEC PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G06 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.235 |
| 7IED PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G08 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.84 Å R-free 0.241 |
| 7IEE PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G09 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.95 Å R-free 0.247 |
| 7IEF PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G12 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.95 Å R-free 0.249 |
| 7IEG PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H01 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.73 Å R-free 0.249 |
| 7IEH PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H03 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.84 Å R-free 0.246 |
| 7IEI PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H05 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.73 Å R-free 0.251 |
| 7IEJ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H06 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.89 Å R-free 0.254 |
| 7IEK PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H08 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.77 Å R-free 0.252 |
| 7IEL PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H09 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.94 Å R-free 0.253 |
| 7IEM PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H10 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.95 Å R-free 0.227 |
| 7IEN PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H11 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.77 Å R-free 0.248 |
| 7IEO PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H12 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.72 Å R-free 0.252 |
| 7IIW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5398393122 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | RLU (3R)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 A1CJB (3S)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.167 |
| 7IIW PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5398393122 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.167 |
| 7IIX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7691912366 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CJC (3S)-3-(4-bromophenyl)-3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 A1CJD (3R)-3-(4-bromophenyl)-3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.177 |
| 7IIX PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7691912366 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.177 |
| 7IIY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075283 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CJE (3R)-3-(4-bromophenyl)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 A1CJF (3S)-3-(4-bromophenyl)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.170 |
| 7IIY PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075283 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.170 |
| 7IIZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075280 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CJR (3S)-3-(4-bromophenyl)-3-[(9H-purine-6-carbonyl)amino]propanoic acid × 1 A1CJS (3R)-3-(4-bromophenyl)-3-[(9H-purine-6-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.158 |
| 7IIZ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075280 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.158 |
| 7IJ0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075284 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CJT (3R)-3-(4-bromo-2-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.178 |
| 7IJ0 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075284 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.178 |
| 7IJ1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075302 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CJV (3R)-3-(4-hydroxyphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 A1CJW (3S)-3-(4-hydroxyphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.165 |
| 7IJ1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075302 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.165 |
| 7IJ2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8727396638 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1CJX (2R,3S)-2-methyl-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 A1CJY (2S,3R)-2-methyl-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.164 |
| 7IJ2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8727396638 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.164 |
| 7IJ3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8727396582 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CJZ (3R)-3-(3-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.166 |
| 7IJ3 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8727396582 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.166 |
| 7IJ4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7692046343 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1CJ0 (3S)-3-(4-chlorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.176 |
| 7IJ4 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7692046343 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.176 |
| 7IJ5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7692056627 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CJ1 (3S)-3-(pyridin-2-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.166 |
| 7IJ5 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7692056627 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.99 Å R-free 0.166 |
| 7IJ6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7140729870 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CJ3 (3S)-3-(4-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.177 |
| 7IJ6 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7140729870 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.177 |
| 7IJ7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7691912473 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1AKG (3R)-3-(pyridin-4-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.162 |
| 7IJ7 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7691912473 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.162 |
| 7IJ8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8928826043 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CJ4 (3R)-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 7IJ8 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8928826043 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 7IJ9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8928826033 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1CJ5 (3R)-3-(3-fluorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 7IJ9 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8928826033 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.173 |
| 7IJA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8929429249 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CJ6 (3S)-3-(2-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7IJA PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8929429249 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.159 |
| 7IJB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8768700676 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1CJ7 (3S)-3-(2-chlorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.157 |
| 7IJB PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8768700676 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.157 |
| 7IJC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8929428675 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1CJ8 (3S)-3-(pyridin-3-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.182 |
| 7IJC PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8929428675 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.182 |
| 7IJD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7692056404 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1CKA (3S)-3-(4-fluorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 7IJD PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7692056404 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 7IJE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990523169 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1CKB (3S)-3-phenyl-3-[(9H-purine-6-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 7IJE PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990523169 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.165 |
| 7IJF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8727401304 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1CKC (3S)-3-(3-chlorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.177 |
| 7IJF PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8727401304 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.177 |
| 7IJG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990527720 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1CKD (3R)-3-(2-fluorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.153 |
| 7IJG PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990527720 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.153 |
| 7IJH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990523176 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CKE (3S)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.164 |
| 7IJH PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990523176 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.164 |
| 7IJI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990523172 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CKF (3S)-3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.182 |
| 7IJI PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990523172 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.182 |
| 7IJJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990919037 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1CKH (3R)-3-(3-hydroxyphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 A1CKI (3S)-3-(3-hydroxyphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.172 |
| 7IJJ PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990919037 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.172 |
| 7IJK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990919048 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CKJ (2R,3S)-2-hydroxy-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.153 |
| 7IJK PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990919048 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.98 Å R-free 0.153 |
| 7IJL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990523194 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CKK (3S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.184 |
| 7IJL PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990523194 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.184 |
| 7IJM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7534253453 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1CKL (3S)-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.179 |
| 7IJM PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7534253453 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.01 Å R-free 0.179 |
| 7IJN Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB175 (Mac1-x10181) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | A1CLR (1R,2S)-2-(1H-indazol-4-yl)cyclopentane-1-carboxylic acid × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.22 Å R-free 0.169 |
| 7IJN Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB175 (Mac1-x10181) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CLR (1R,2S)-2-(1H-indazol-4-yl)cyclopentane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.22 Å R-free 0.169 |
| 7IJO Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB177 (Mac1-x10183) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CLS (1R,2S)-2-(isoquinolin-6-yl)cyclopentane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.18 Å R-free 0.169 |
| 7IJO Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB177 (Mac1-x10183) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.18 Å R-free 0.169 |
| 7IJP Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB179 (Mac1-x10184) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CLT (1R,2S)-2-(1-methyl-1H-1,3-benzimidazol-6-yl)cyclopentane-1-carboxylic acid × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.22 Å R-free 0.206 |
| 7IJP Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB179 (Mac1-x10184) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.22 Å R-free 0.206 |
| 7IJQ Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 macrodomain in complex with POB176 (Mac1-x10199) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CLU (1R,2S)-2-(1,3-benzoxazol-5-yl)cyclopentane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.21 Å R-free 0.174 |
| 7IJQ Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 macrodomain in complex with POB176 (Mac1-x10199) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.21 Å R-free 0.174 |
| 7IJR Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0208 (Mac1-x10313) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CLV (1R,2R)-2-(isoquinolin-6-yl)cyclopentane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.21 Å R-free 0.219 |
| 7IJR Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0208 (Mac1-x10313) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.21 Å R-free 0.219 |
| 7IJS Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0209 (Mac1-x10314) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CLW (1R,2R)-2-(1,3-benzothiazol-6-yl)cyclopentane-1-carboxylic acid × 1 DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.16 Å R-free 0.164 |
| 7IJS Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0209 (Mac1-x10314) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.16 Å R-free 0.164 |
| 7IJT Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0185 (Mac1-x10331) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | A1CLX (2P)-2-(1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.15 Å R-free 0.172 |
| 7IJT Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0185 (Mac1-x10331) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；100 mM CHES, pH 9.5, 30% w/v PEG3000
|
Resolution 1.15 Å R-free 0.172 |
| 7IJU Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0206 (Mac1-x10390) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CLZ (2P)-2-(isoquinolin-6-yl)cyclopent-1-ene-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.29 Å R-free 0.259 |
| 7IJV Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0207 (Mac1-x10395) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1CL0 (2M)-2-(quinoxalin-6-yl)cyclopent-1-ene-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.27 Å R-free 0.251 |
| 7IJW Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0208 (Mac1-x10399) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CLV (1R,2R)-2-(isoquinolin-6-yl)cyclopentane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.61 Å R-free 0.285 |
| 7IJX Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0209 (Mac1-x10400) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CLW (1R,2R)-2-(1,3-benzothiazol-6-yl)cyclopentane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.38 Å R-free 0.268 |
| 7IJY Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0185 (Mac1-x10407) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CLX (2P)-2-(1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.48 Å R-free 0.251 |
| 7IJZ Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0221 (Mac1-x10516) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CL4 (2P)-2-(quinolin-6-yl)cyclopent-1-ene-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.32 Å R-free 0.235 |
| 7IK0 Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0211 (Mac1-x10525) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CL5 (1R,2R)-2-(quinoxalin-6-yl)cyclopentane-1-carboxylic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.37 Å R-free 0.244 |
| 7IK1 Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0215 (Mac1-x10529) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CL7 (1R,2R)-2-(2-amino-1,3-benzothiazol-6-yl)cyclopentane-1-carboxylic acid × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.34 Å R-free 0.235 |
| 7IK2 Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0228 (Mac1-x10558) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CL8 (2P)-2-(2-carbamamido-1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.15 Å R-free 0.206 |
| 7IK3 Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0212 (Mac1-x10580) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CL9 (1R,2R)-2-(quinolin-6-yl)cyclopentane-1-carboxylic acid × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.30 Å R-free 0.254 |
| 7IK4 Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0213 (Mac1-x10581) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CMA (1R,2R)-2-(quinolin-7-yl)cyclopentane-1-carboxylic acid × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.15 Å R-free 0.210 |
| 7IK5 Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0216 (Mac1-x10584) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CMB (2P)-2-(2-amino-1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.20 Å R-free 0.224 |
| 7IK6 Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0217 (Mac1-x10585) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CMC (2P)-2-[2-(methylamino)-1,3-benzothiazol-6-yl]cyclopent-1-ene-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.30 Å R-free 0.251 |
| 7IK7 Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0218 (Mac1-x10586) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CMD (2P)-2-[2-(ethylamino)-1,3-benzothiazol-6-yl]cyclopent-1-ene-1-carboxylic acid × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.23 Å R-free 0.233 |
| 7IK8 Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0222 (Mac1-x10590) Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1CME (2P)-2-(quinolin-7-yl)cyclopent-1-ene-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, 30% w/v PEG4000
|
Resolution 1.15 Å R-free 0.192 |
| 7IPH PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo11 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-08-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.89 Å R-free 0.285 |
| 7IPI PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G07 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-08-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.94 Å R-free 0.256 |
| 7IPJ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G11 (dataset 2) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-08-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 2.08 Å R-free 0.268 |
| 7IPK PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H07 (dataset 1) from the KIT library screening campaign, data used for ground state calculation Deposited 2025-08-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 2.02 Å R-free 0.269 |
| 7IPL PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment B03 from the F2X-Entry library Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | SYG 2-[(1~{S})-1-azanylpropyl]phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.33 Å R-free 0.228 |
| 7IPM PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment B08 from the F2X-Entry library Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | T9S ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.48 Å R-free 0.229 |
| 7IPN PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment C02 from the F2X-Entry library Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | SYA 2,4,5-tris(fluoranyl)-3-methoxy-benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.61 Å R-free 0.255 |
| 7IPO PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment C06 from the F2X-Entry library Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | A1I4V ~{N}-(3-chloranyl-4-methyl-phenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.52 Å R-free 0.242 |
| 7IPP PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment D10 from the F2X-Entry library Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | R9J 2-methyl-N-(4-methylphenyl)-L-alanine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.38 Å R-free 0.227 |
| 7IPQ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment E01 from the F2X-Entry library Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | A1CSC methyl 3-amino-2-hydroxybenzoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.49 Å R-free 0.227 |
| 7IPR PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment E04 from the F2X-Entry library Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | VNV 3-phenyl-1,2-oxazol-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.37 Å R-free 0.215 |
| 7IPS PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment E12 from the F2X-Entry library Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | SYV 6-azanyl-3-methyl-1,3-benzoxazol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.58 Å R-free 0.231 |
| 7IPT PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment F02 from the F2X-Entry library Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | T9Y ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.235 |
| 7IPU PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment F09 from the F2X-Entry library Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | UI4 4-pyridin-2-ylphenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.53 Å R-free 0.239 |
| 7IPV PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A01a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.40 Å R-free 0.240 |
| 7IPW PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A02a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.40 Å R-free 0.236 |
| 7IPX PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A03a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.54 Å R-free 0.254 |
| 7IPY PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A04a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.51 Å R-free 0.243 |
| 7IPZ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A05a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.52 Å R-free 0.243 |
| 7IQ0 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A06a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.67 Å R-free 0.312 |
| 7IQ1 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A07a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.46 Å R-free 0.243 |
| 7IQ2 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A08a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.54 Å R-free 0.254 |
| 7IQ3 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A09a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.252 |
| 7IQ4 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A10a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.59 Å R-free 0.249 |
| 7IQ5 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A11b (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.23 Å R-free 0.250 |
| 7IQ6 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal A12a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.47 Å R-free 0.239 |
| 7IQ7 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo01 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.62 Å R-free 0.245 |
| 7IQ8 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo02 (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.245 |
| 7IQ9 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo03 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.65 Å R-free 0.254 |
| 7IQA PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo04 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.56 Å R-free 0.246 |
| 7IQB PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo05 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.246 |
| 7IQC PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo06 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.256 |
| 7IQD PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo07 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.59 Å R-free 0.251 |
| 7IQE PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo08 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.84 Å R-free 0.375 |
| 7IQF PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo09 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.45 Å R-free 0.247 |
| 7IQG PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo11 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.338 |
| 7IQH PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo12 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.56 Å R-free 0.288 |
| 7IQI PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo13 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.47 Å R-free 0.244 |
| 7IQJ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo14 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.56 Å R-free 0.263 |
| 7IQK PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo15 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.65 Å R-free 0.256 |
| 7IQL PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo15 (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.57 Å R-free 0.257 |
| 7IQM PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo16 (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.57 Å R-free 0.257 |
| 7IQN PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo17 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.56 Å R-free 0.246 |
| 7IQO PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo18 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.58 Å R-free 0.241 |
| 7IQP PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo19 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.39 Å R-free 0.238 |
| 7IQQ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo20 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.250 |
| 7IQR PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo21 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.97 Å R-free 0.273 |
| 7IQS PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo22 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.58 Å R-free 0.247 |
| 7IQT PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo23 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.65 Å R-free 0.246 |
| 7IQU PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo25 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.53 Å R-free 0.248 |
| 7IQV PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo26 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.52 Å R-free 0.243 |
| 7IQW PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo27 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.58 Å R-free 0.247 |
| 7IQX PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo28 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.57 Å R-free 0.245 |
| 7IQY PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo29 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.49 Å R-free 0.244 |
| 7IQZ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo30 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.253 |
| 7IR0 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo31 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.57 Å R-free 0.250 |
| 7IR1 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo32 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.252 |
| 7IR2 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo33 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.63 Å R-free 0.246 |
| 7IR3 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo34 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.72 Å R-free 0.254 |
| 7IR4 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo35 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.250 |
| 7IR5 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo36 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.59 Å R-free 0.254 |
| 7IR6 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B01a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.52 Å R-free 0.247 |
| 7IR7 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B02a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.55 Å R-free 0.239 |
| 7IR8 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B03b (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.44 Å R-free 0.280 |
| 7IR9 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B04a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.30 Å R-free 0.234 |
| 7IRA PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B05a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 2.09 Å R-free 0.267 |
| 7IRB PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B05b (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.27 Å R-free 0.292 |
| 7IRC PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B06a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.52 Å R-free 0.261 |
| 7IRD PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B07a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.54 Å R-free 0.249 |
| 7IRE PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B08b (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.21 Å R-free 0.248 |
| 7IRF PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B09b (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.13 Å R-free 0.289 |
| 7IRG PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B10a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.69 Å R-free 0.263 |
| 7IRH PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B11a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.63 Å R-free 0.252 |
| 7IRI PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B12a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.63 Å R-free 0.252 |
| 7IRJ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C01a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.58 Å R-free 0.247 |
| 7IRK PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C02b (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.19 Å R-free 0.265 |
| 7IRL PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C03a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.252 |
| 7IRM PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C04a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.63 Å R-free 0.298 |
| 7IRN PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C05a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.66 Å R-free 0.257 |
| 7IRO PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C06b (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.16 Å R-free 0.263 |
| 7IRP PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C07a (dataset 4) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.56 Å R-free 0.247 |
| 7IRQ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C08a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.67 Å R-free 0.259 |
| 7IRR PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C09a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.68 Å R-free 0.250 |
| 7IRS PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C10a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.57 Å R-free 0.249 |
| 7IRT PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C11a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.37 Å R-free 0.234 |
| 7IRU PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal C12a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.63 Å R-free 0.250 |
| 7IRV PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D01a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.39 Å R-free 0.236 |
| 7IRW PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D02a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.69 Å R-free 0.258 |
| 7IRX PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D03a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.53 Å R-free 0.244 |
| 7IRY PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D04a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.51 Å R-free 0.242 |
| 7IRZ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D05a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.51 Å R-free 0.244 |
| 7IS0 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D06a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.65 Å R-free 0.247 |
| 7IS1 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D07a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.59 Å R-free 0.285 |
| 7IS2 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D08a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.49 Å R-free 0.245 |
| 7IS3 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D09a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.254 |
| 7IS4 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D10b (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.15 Å R-free 0.244 |
| 7IS5 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D11a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.63 Å R-free 0.265 |
| 7IS6 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D11b (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.43 Å R-free 0.264 |
| 7IS7 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D12a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.52 Å R-free 0.246 |
| 7IS8 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E01a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.84 Å R-free 0.291 |
| 7IS9 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E01a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.50 Å R-free 0.246 |
| 7ISA PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E01b (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.43 Å R-free 0.251 |
| 7ISB PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E02a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.50 Å R-free 0.246 |
| 7ISC PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E03a (dataset 3) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.49 Å R-free 0.235 |
| 7ISD PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E03b (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.21 Å R-free 0.271 |
| 7ISE PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E04b (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.24 Å R-free 0.260 |
| 7ISF PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E05a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.61 Å R-free 0.251 |
| 7ISG PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E06a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.63 Å R-free 0.244 |
| 7ISH PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E07a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.240 |
| 7ISI PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E08a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.65 Å R-free 0.260 |
| 7ISJ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E09a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.66 Å R-free 0.251 |
| 7ISK PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E10a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.62 Å R-free 0.259 |
| 7ISL PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E11a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.255 |
| 7ISM PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F01a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.78 Å R-free 0.263 |
| 7ISN PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F03a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.53 Å R-free 0.242 |
| 7ISO PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F04a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.56 Å R-free 0.247 |
| 7ISP PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F05a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.56 Å R-free 0.241 |
| 7ISQ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F06a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.262 |
| 7ISR PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F07a (dataset 3) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.62 Å R-free 0.254 |
| 7ISS PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F08a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.49 Å R-free 0.245 |
| 7IST PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F10a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.67 Å R-free 0.257 |
| 7ISU PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F11a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.88 Å R-free 0.246 |
| 7ISV PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal F12a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.68 Å R-free 0.257 |
| 7ISW PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G01a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.67 Å R-free 0.269 |
| 7ISX PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G02a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.252 |
| 7ISY PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G03a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.77 Å R-free 0.352 |
| 7ISZ PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G04a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.58 Å R-free 0.244 |
| 7IT0 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G05a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.48 Å R-free 0.245 |
| 7IT1 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G07a (dataset 4) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.52 Å R-free 0.245 |
| 7IT2 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G08a (dataset 3) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.255 |
| 7IT3 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G09a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.76 Å R-free 0.253 |
| 7IT4 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G10a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.61 Å R-free 0.252 |
| 7IT5 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G11a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.67 Å R-free 0.251 |
| 7IT6 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal G12a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.60 Å R-free 0.256 |
| 7IT7 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H01a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.72 Å R-free 0.236 |
| 7IT8 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H02a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 2.03 Å R-free 0.265 |
| 7IT9 PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H03a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.45 Å R-free 0.230 |
| 7ITA PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H04a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.71 Å R-free 0.260 |
| 7ITB PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H05a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.65 Å R-free 0.270 |
| 7ITC PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H06a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.65 Å R-free 0.250 |
| 7ITD PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H07a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.255 |
| 7ITE PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H08a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.64 Å R-free 0.261 |
| 7ITF PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H09a (dataset 2) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.62 Å R-free 0.251 |
| 7ITG PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H10a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.59 Å R-free 0.246 |
| 7ITH PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H11a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.77 Å R-free 0.259 |
| 7ITI PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H12a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation Deposited 2025-09-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–125（116 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.
|
Resolution 1.63 Å R-free 0.253 |
| 7JFQ The crystal structure of 3CL MainPro of SARS-CoV-2 with de-oxidized C145 Deposited 2020-07-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 FMT FORMIC ACID × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；0.1 M TRIS pH 8.5 and 15% (w/v) PEG 6000
|
Resolution 1.55 Å R-free 0.198 |
| 7JHE Room Temperature Structure of SARS-CoV-2 Nsp10/Nsp16 Methyltransferase in a Complex with 2'-O-methylated m7GpppA Cap-1 and SAH Determined by Fixed-Target Serial Crystallography Deposited 2020-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | CL CHLORIDE ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 V9G 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE × 1 MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 6.5；295 K；Protein: 4.0 mg/ml (NSP10/NSP16 1:1), 0.15 M NaCl, 0.01 M Tris-HCl, 2 mM SAM, 1 mM TCEP, 5% Glycerol, pH 7.5. Precipitation buffer: 0.1 M MES pH 6.5, 0.9 M NaF. Batch crystallization: 100 ul of protein mixed with 100 ul of precipitation buffer in 500 ul polypropylene tube. Crystals were soaked with m7GpppA (0.5 mM) for 10 minutes before data collection.
|
Resolution 2.25 Å R-free 0.248 |
| 7JIB Room Temperature Crystal Structure of Nsp10/Nsp16 from SARS-CoV-2 with Substrates and Products of 2'-O-methylation of the Cap-1 Deposited 2020-07-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | CL CHLORIDE ION × 2 SAM S-ADENOSYLMETHIONINE × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE × 1 V9G 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE × 1 MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；Protein: 4.0 mg/ml (Nsp10/Nsp16 1:1), 0.15 M NaCl, 0.01 M Tris-HCl, 2 mM SAM, 1 mM TCEP, 5% Glycerol, pH 7.5. Precipitation buffer: 0.1 M MES pH 6.5, 0.9 M NaF. Sitting drops made using 0.4 ul of protein mixed with 0.4 ul of precipitation buffer.
|
Resolution 2.65 Å R-free 0.181 |
| 7JKV Crystal Structure of SARS-CoV-2 main protease in complex with an inhibitor GRL-2420 Deposited 2020-07-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | V7G N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 1PE PENTAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M MES pH 5.8, 15% polyethylene glycol (PEG) 6000, 3% DMSO
|
Resolution 1.25 Å R-free 0.177 |
| 7JLT Crystal Structure of SARS-CoV-2 NSP7-NSP8 complex. Deposited 2020-07-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3860–3942（83 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.2 M Magnesium Chloride Hexahydrate, 0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 2.70 Å R-free 0.283 |
| 7JME Structure of the SARS-CoV-2 NSP3 Macro X domain in complex with cyclic AMP Deposited 2020-07-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1195（171 aa）
|
Not recorded | CMP ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；289.15 K；30% PEG 4K, 0.1M MES pH 6.5, crystals then soaked in 35% PEG 4K, 20mM cAMP
|
Resolution 1.55 Å R-free 0.182 |
| 7JOY Product structure of SARS-CoV-2 Mpro C145A mutant in complex with its C-terminal autoprocessing sequence. Deposited 2020-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M MES pH 6, 16-22% PEG 3350, 5% MPD
|
Resolution 2.00 Å R-free 0.252 |
| 7JP0 Crystal structure of Mpro with inhibitor r1 Deposited 2020-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | VJA N-[(benzyloxy)carbonyl]-L-valyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.2 M Ammonium phosphate dibasic, 20% w/v PEG3350, pH 8.0
|
Resolution 1.65 Å R-free 0.226 |
| 7JP1 Structure of wild-type substrate free SARS-CoV-2 Mpro. Deposited 2020-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES pH 6.5, 15-20% PEG 3350
|
Resolution 1.80 Å R-free 0.233 |
| 7JPE Room Temperature Structure of SARS-CoV-2 Nsp10/Nsp16 Methyltransferase in a Complex with m7GpppA Cap-0 and SAM Determined by Fixed-Target Serial Crystallography Deposited 2020-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE × 1 SAM S-ADENOSYLMETHIONINE × 1 M7G 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 6.5；297 K；Protein: 4.0 mg/ml (NSP10/NSP16 1:1), 0.15 M CaCl, 0.01 M Tris-HCl, 2 mM SAM, 1 mM TCEP, 5% Glycerol, pH 7.5.
Precipitation buffer: 0.1M MES pH 6.5, 0.9 M NaF. Batch crystallization: 100 ul of protein mixed with 100 ul of precipitation buffer in 500 ul polypropylane tube. Two days before data collection 1 mM EDTA was added to batch crystallization. Crystal were soaked with m7GpppA (0.5 mM) for 10 minutes before data collection.
|
Resolution 2.18 Å R-free 0.237 |
| 7JPY Crystal structure of the SARS-CoV-2 main protease in its apo-form Deposited 2020-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0, with a protein concentration of 14 mg/ml
|
Resolution 1.60 Å R-free 0.205 |
| 7JPZ Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI1 Deposited 2020-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GHX (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0, with a protein concentration of 14 mg/ml
|
Resolution 1.60 Å R-free 0.241 |
| 7JQ0 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI3 Deposited 2020-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | VHV N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0, with a protein concentration of 14 mg/ml
|
Resolution 1.65 Å R-free 0.227 |
| 7JQ1 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI4 Deposited 2020-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | VHJ N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-L-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0, with a protein concentration of 14 mg/ml
|
Resolution 1.65 Å R-free 0.298 |
| 7JQ2 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI5 Deposited 2020-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | VHM N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0, with a protein concentration of 14 mg/ml
|
Resolution 1.40 Å R-free 0.214 |
| 7JQ3 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI6 Deposited 2020-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | VHP N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0, with a protein concentration of 14 mg/ml
|
Resolution 2.10 Å R-free 0.254 |
| 7JQ4 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI7 Deposited 2020-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | XM2 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0, with a protein concentration of 14 mg/ml
|
Resolution 1.65 Å R-free 0.238 |
| 7JQ5 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 Deposited 2020-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NOL N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0, with a protein concentration of 14 mg/ml
|
Resolution 1.90 Å R-free 0.329 |
| 7JQB SARS-CoV-2 Nsp1 and rabbit 40S ribosome complex Deposited 2020-08-10 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 33 PDB declaration: 34-meric |
Chain F
145–180（36 aa）
Fragment：UNP residues 145-180
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.70 Å |
| 7JQC SARS-CoV-2 Nsp1, CrPV IRES and rabbit 40S ribosome complex Deposited 2020-08-10 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 33 PDB declaration: 35-meric |
Chain F
145–180（36 aa）
Fragment：UNP residues 145-180
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.30 Å |
| 7JR3 SARS-CoV-2 3CL protease crystallized under reducing conditions Deposited 2020-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.1 M MES, 15% PEG4000, 1 mM TCEP
|
Resolution 1.55 Å R-free 0.183 |
| 7JR4 SARS-CoV-2 3CL protease with alternative conformation of the active site promoted by methylene-bridged cysteine and lysine residues Deposited 2020-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.1 M MES, 15% PEG4000, 5% DMSO
|
Resolution 1.55 Å R-free 0.180 |
| 7JST Crystal structure of SARS-CoV-2 3CL in apo form Deposited 2020-08-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 6；277 K；0.1 M sodium phosphate-monobasic, 0.1 MES, and 20% (w/v) PEG 4000
|
Resolution 1.85 Å R-free 0.196 |
| 7JSU Crystal structure of SARS-CoV-2 3CL protease in complex with GC376 Deposited 2020-08-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UED N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 PO4 PHOSPHATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 6；277 K；0.1 M sodium phosphate-monobasic, 0.1 M MES (pH 6), and 20% (w/v) PEG 4000
|
Resolution 1.83 Å R-free 0.203 |
| 7JT0 Crystal structure of SARS-CoV-2 3CL protease in complex with MAC5576 Deposited 2020-08-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | LW1 thiophene-2-carbaldehyde × 2 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 6；277 K；0.1 M sodium phosphate-monobasic, 0.1 M MES (pH 6), and 20% (w/v) PEG 4000
|
Resolution 1.73 Å R-free 0.192 |
| 7JT7 Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 Deposited 2020-08-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | TG3 ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 5；277 K；0.1 M potassium nitrate, 0.1 M sodium acetate, and 20% (w/v) PEG 1000
|
Resolution 1.94 Å R-free 0.225 |
| 7JU7 The crystal structure of SARS-CoV-2 Main Protease in complex with masitinib Deposited 2020-08-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | G65 Masitinib × 2 DMS DIMETHYL SULFOXIDE × 2 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；296 K；0.2 M NaCl,
0.1 M MES,
20% (w/v) PEG 6000
|
Resolution 1.60 Å R-free 0.192 |
| 7JUN Joint neutron/X-ray structure of SARS-CoV-2 3CL Mpro at room temperature Deposited 2020-08-20 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
Experimental method not declared
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；287 K；18% PEG3350, 0.1 M Bis-Tris pH 6.6, 3% DMSO
|
Resolution not provided |
| 7JVZ SARS CoV-2 MAIN PROTEASE 3CLpro, ROOM TEMPERATURE, DAMAGE FREE XFEL MONOCLINIC STRUCTURE Deposited 2020-08-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 6.5；293 K；12.5 % PEG 3350, 100 mmol/L bistris
|
Resolution 2.50 Å R-free 0.217 |
| 7JW8 Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 in space group P1 Deposited 2020-08-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | TG3 ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 6.5；277 K；0.1 M BIS-TRIS and 20% (w/v) PEG MME 5000
|
Resolution 1.84 Å R-free 0.227 |
| 7JW8 Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 in space group P1 Deposited 2020-08-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | TG3 ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 6.5；277 K；0.1 M BIS-TRIS and 20% (w/v) PEG MME 5000
|
Resolution 1.84 Å R-free 0.227 |
| 7JYC Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Narlaprevir Deposited 2020-08-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | NNA (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 8 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；22% PEG 4000, 100 mM HEPES pH 7.0, 3% DMSO
|
Resolution 1.79 Å R-free 0.212 |
| 7JYY Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer in Complex with (m7GpppA)pUpUpApApA (Cap-0) and S-Adenosylmethionine (SAM). Deposited 2020-09-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 MG MAGNESIUM ION × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 1 FMT FORMIC ACID × 4 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；292 K；Protein: 5.3 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol;
Screen: ComPAS (G5), 0.1M Sodium citrate pH 5.6, 1.0M Ammonium dihydrogen phosphate;
Soak: 1.5 hours, 0.2mM [M7Gppp]rArUrUrArArA, 5mM SAM, 5mM Manganese chloride;
Cryo: 4M Sodium formate.
|
Resolution 2.05 Å R-free 0.185 |
| 7JYY Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer in Complex with (m7GpppA)pUpUpApApA (Cap-0) and S-Adenosylmethionine (SAM). Deposited 2020-09-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric |
Chain C
6799–7096（298 aa）
Chain D
4254–4392（139 aa）
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 MG MAGNESIUM ION × 1 NA SODIUM ION × 2 FMT FORMIC ACID × 3 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；292 K；Protein: 5.3 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol;
Screen: ComPAS (G5), 0.1M Sodium citrate pH 5.6, 1.0M Ammonium dihydrogen phosphate;
Soak: 1.5 hours, 0.2mM [M7Gppp]rArUrUrArArA, 5mM SAM, 5mM Manganese chloride;
Cryo: 4M Sodium formate.
|
Resolution 2.05 Å R-free 0.185 |
| 7JZ0 Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer in Complex with (m7GpppA2m)pUpUpApApA (Cap-1) and S-Adenosyl-L-homocysteine (SAH). Deposited 2020-09-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 NA SODIUM ION × 2 CL CHLORIDE ION × 2 FMT FORMIC ACID × 6 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；292 K；Protein: 4.7mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol;
Screen: Anions (E6), 0.1M Sodium acetate pH 4.6, 0.5M Sodium succinate;
Soak: 17 hours, 0.2mM [M7Gppp]rArUrUrArArA, 5mM SAM, 5mM Manganese chloride,
Cryo: 4M Sodium formate.
|
Resolution 2.15 Å R-free 0.198 |
| 7JZ0 Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer in Complex with (m7GpppA2m)pUpUpApApA (Cap-1) and S-Adenosyl-L-homocysteine (SAH). Deposited 2020-09-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric |
Chain C
6799–7096（298 aa）
Chain D
4254–4392（139 aa）
|
Not recorded | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 NA SODIUM ION × 2 CL CHLORIDE ION × 5 FMT FORMIC ACID × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；292 K；Protein: 4.7mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol;
Screen: Anions (E6), 0.1M Sodium acetate pH 4.6, 0.5M Sodium succinate;
Soak: 17 hours, 0.2mM [M7Gppp]rArUrUrArArA, 5mM SAM, 5mM Manganese chloride,
Cryo: 4M Sodium formate.
|
Resolution 2.15 Å R-free 0.198 |
| 7K0E 1.90 A resolution structure of SARS-CoV-2 3CL protease in complex with deuterated GC376 Deposited 2020-09-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；25% (w/v) PEG 3350, 0.1 M Hepes, 0.2 M ammonium acetate
|
Resolution 1.90 Å R-free 0.230 |
| 7K0F 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) Deposited 2020-09-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | VR4 N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；28% PEG 2000 MME, 0.1 M Bis-Tris
|
Resolution 1.65 Å R-free 0.225 |
| 7K0R Nucleotide bound SARS-CoV-2 Nsp15 Deposited 2020-09-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Not recorded | U5P URIDINE-5'-MONOPHOSPHATE × 6 PO4 PHOSPHATE ION × 6 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.30 Å |
| 7K1L Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with Uridine-2',3'-Vanadate Deposited 2020-09-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | UVC URIDINE-2',3'-VANADATE × 6 ACT ACETATE ION × 6 EDO 1,2-ETHANEDIOL × 3 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；289 K；16 % w/v Polyethylene glycol 4,000, 100 mM TRIS; pH 8.5, 200 mM Sodium acetate
|
Resolution 2.25 Å R-free 0.192 |
| 7K1O Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with Uridine-3',5'-Diphosphate Deposited 2020-09-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
|
Not recorded | VQV 1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione × 6 EDO 1,2-ETHANEDIOL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；289 K；8 % w/v Polyethylene glycol 4,000, 100 mM Sodium acetate; pH 4.6
|
Resolution 2.40 Å R-free 0.242 |
| 7K3N Crystal Structure of NSP1 from SARS-CoV-2 Deposited 2020-09-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–180（180 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292.15 K；0.2 M sodium formate, 20% PEG3350
|
Resolution 1.65 Å R-free 0.248 |
| 7K3T Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) at 1.2 A Resolution and a Possible Capture of Zinc Binding Intermediate Deposited 2020-09-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 22 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；20% PEG 3350, 0.1 M MES pH 6.5, 5% DMSO
|
Resolution 1.20 Å R-free 0.167 |
| 7K40 Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Boceprevir at 1.35 A Resolution Deposited 2020-09-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | U5G boceprevir (bound form) × 2 DMS DIMETHYL SULFOXIDE × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；20% PEG4000, 0.1 M HEPES, pH 7.2, 0.1 M sodium chloride, 4% DMSO
|
Resolution 1.35 Å R-free 0.192 |
| 7K5I SARS-COV-2 nsp1 in complex with human 40S ribosome Deposited 2020-09-16 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 35 PDB declaration: 36-meric |
Chain 1
1–180（180 aa）
|
Not recorded | MG MAGNESIUM ION × 1 ZN ZINC ION × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.90 Å |
| 7K6D SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.48 A Resolution (Cryo-protected) Deposited 2020-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 SV6 (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；22% PEG 4000, 100 mM HEPES pH 7.0, 3% DMSO, 1 mM telaprevir
|
Resolution 1.48 Å R-free 0.215 |
| 7K6E SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.63 A Resolution (Direct Vitrification) Deposited 2020-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 SV6 (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；22% PEG 4000, 100 mM HEPES pH 7.0, 3% DMSO
|
Resolution 1.63 Å R-free 0.245 |
| 7K7P Structure of SARS-CoV-2 nonstuctural protein 1 Deposited 2020-09-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
10–127（118 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；0.2 M Sodium acetate trihydrate, 0.1 M Sodium cacodylate trihydrate pH 6.5, 30 % w/v Polyethylene glycol 8,000
|
Resolution 1.77 Å R-free 0.216 |
| 7K9P Room temperature structure of NSP15 Endoribonuclease from SARS CoV-2 solved using SFX. Deposited 2020-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 5.5；295 K；NendoU protein 75 mg/ml (20 mM HEPES pH 7.5, 150mM NaCl, 1mM TCEP) is added to the precipitant solution (100mM Na Citrate pH 5.5, 20% PEG 1000, 20% 2-Methyl-2,4-pentanediol (MPD)) in a 1:7 protein:precipitant ratio with agitation at 295K overnight.
|
Resolution 2.60 Å R-free 0.209 |
| 7KAG Crystal structure of the ubiquitin-like domain 1 (Ubl1) of Nsp3 from SARS-CoV-2 Deposited 2020-09-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
819–929（111 aa）
Fragment：ubiquitin-like domain
Chain B
819–929（111 aa）
Fragment：ubiquitin-like domain
|
Not recorded | EDO 1,2-ETHANEDIOL × 13 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；1.6 M ammonium sulfate, 0.1 M Hepes pH 7.5, 2% hexanediol
|
Resolution 3.21 Å R-free 0.248 |
| 7KEG Crystal structure from SARS-COV2 NendoU NSP15 Deposited 2020-10-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | PO4 PHOSPHATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.2；293 K；15% PEG 8000, 0.1 M Sodium/Potassium Phosphate pH 6.2.
Cryo-condition by adding 20% (v/v) ethylene glycol
|
Resolution 2.90 Å R-free 0.218 |
| 7KEH Crystal structure from SARS-CoV-2 NendoU NSP15 Deposited 2020-10-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 6 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；20 % w/v Polyethylene glycol 3350, 100 mM BIS-TRIS propane, pH 6.5, 200 mM Sodium sulfate
|
Resolution 2.59 Å R-free 0.220 |
| 7KF4 Crystal structure from SARS-CoV-2 NendoU NSP15 Deposited 2020-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5；293 K；0.1 M trisodium citrate pH 5, 14 % w/v PEG6000
|
Resolution 2.61 Å R-free 0.246 |
| 7KFI SARS-CoV-2 Main protease immature form - apo structure Deposited 2020-10-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
Chain B
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 PEG DI(HYDROXYETHYL)ETHER × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% DMSO, 8% PEG4000
|
Resolution 1.60 Å R-free 0.218 |
| 7KG3 Crystal structure of CoV-2 Nsp3 Macrodomain Deposited 2020-10-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | MLI MALONATE ION × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；308 K；70% saturated ammonium sulfate, 0.4% BME, 200 mM Imidazole / Malate pH 7.4,
50 mM MES pH 6.0
|
Resolution 1.45 Å R-free 0.177 |
| 7KHP Acyl-enzyme intermediate structure of SARS-CoV-2 Mpro in complex with its C-terminal autoprocessing sequence. Deposited 2020-10-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1M MES pH 6, 16-22% PEG 3350, 5% MPD
|
Resolution 1.95 Å R-free 0.248 |
| 7KOA Room Temperature Structure of SARS-CoV-2 Nsp10/16 Methyltransferase in a Complex with Cap-0 and SAM Determined by Pink-Beam Serial Crystallography Deposited 2020-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE × 2 SAM S-ADENOSYLMETHIONINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 6.5；298 K；Protein: 4.0 mg/ml (NSP10/NSP16 1:1), 0.15 M NaCl, 0.01 M Tris-HCl, 2 mM SAM, 1 mM TCEP, 5% glycerol, pH 7.5.; Precipitation buffer: 0.1 M MES pH 6.5, 0.9 M NaF. Batch crystallization: 100 ul of protein mixed with 100 ul of precipitation buffer in 500 ul polypropylane tube. Crystals were soaked with m7GpppA (0.5 mM) for 10 minutes before data collection.
|
Resolution 2.40 Å R-free 0.277 |
| 7KPH SARS-CoV-2 Main Protease in mature form Deposited 2020-11-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M Bis-Tris, 25% PEG 3350
cryo 30% PEG 400
|
Resolution 1.46 Å R-free 0.181 |
| 7KQO Crystal structure of SARS-CoV-2 NSP3 macrodomain (P43 crystal form) Deposited 2020-11-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.85 Å R-free 0.138 |
| 7KQO Crystal structure of SARS-CoV-2 NSP3 macrodomain (P43 crystal form) Deposited 2020-11-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.85 Å R-free 0.138 |
| 7KQP Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose (P43 crystal form) Deposited 2020-11-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.88 Å R-free 0.123 |
| 7KQP Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose (P43 crystal form) Deposited 2020-11-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.88 Å R-free 0.123 |
| 7KQW Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, methylated) Deposited 2020-11-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain (UNP residues 1024-1192)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；100 mM Tris, pH 8.5, 100 mM sodium acetate, 28% PEG4000
|
Resolution 0.93 Å R-free 0.147 |
| 7KR0 Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 100 K) Deposited 2020-11-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain (UNP residues 1024-1192)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；100 mM Tris, pH 8.5, 100 mM sodium acetate, 28% PEG4000
|
Resolution 0.77 Å R-free 0.117 |
| 7KR1 Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 310 K) Deposited 2020-11-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain (UNP residues 1024-1192)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；100 mM Tris, pH 8.5, 100 mM sodium acetate, 28% PEG4000
|
Resolution 1.55 Å R-free 0.221 |
| 7KRI FR6-bound SARS-CoV-2 Nsp9 RNA-replicase Deposited 2020-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
4141–4253（113 aa）
Chain B
4141–4253（113 aa）
Chain C
4141–4253（113 aa）
|
Not recorded | SO4 SULFATE ION × 6 X0Y 1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione × 12 MLI MALONATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4；293 K；0.1M Sodium Citrate pH 4.0
2.2-2.4M Sodium Malonate
|
Resolution 1.58 Å R-free 0.195 |
| 7KRN Structure of SARS-CoV-2 backtracked complex bound to nsp13 helicase - nsp13(1)-BTC Deposited 2020-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 5 PDB declaration: heptameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
|
Not recorded | ZN ZINC ION × 5 MG MAGNESIUM ION × 2 ADP ADENOSINE-5'-DIPHOSPHATE × 2 1N7 CHAPSO × 3 AF3 ALUMINUM FLUORIDE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.40 Å |
| 7KRO Structure of SARS-CoV-2 backtracked complex complex bound to nsp13 helicase - nsp13(2)-BTC Deposited 2020-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
|
Not recorded | ZN ZINC ION × 8 MG MAGNESIUM ION × 3 ADP ADENOSINE-5'-DIPHOSPHATE × 3 1N7 CHAPSO × 3 AF3 ALUMINUM FLUORIDE × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.60 Å |
| 7KRP Structure of SARS-CoV-2 backtracked complex complex bound to nsp13 helicase - BTC (local refinement) Deposited 2020-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1 1N7 CHAPSO × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.20 Å |
| 7KVL SARS-CoV-2 Main protease immature form - FMAX Library E01 fragment Deposited 2020-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
Chain B
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 11 X4P 2-chloropyridine-4-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 8 SER SERINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% DMSO, 8% PEG4000
|
Resolution 2.09 Å R-free 0.227 |
| 7KVR SARS-CoV-2 Main protease immature form - FMAX Library E09 fragment Deposited 2020-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
Chain B
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 PEG DI(HYDROXYETHYL)ETHER × 5 X4V N~4~,N~4~-dimethylpyridine-2,4-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% DMSO, 8% PEG4000
|
Resolution 2.12 Å R-free 0.225 |
| 7KX5 Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with noncovalent inhibitor Jun8-76-3A Deposited 2020-12-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | X7V N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide × 2 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20% PEG 3000, 0.2 M NaF
|
Resolution 2.60 Å R-free 0.279 |
| 7KXB Crystal structure of SARS-CoV-2 Nsp3 Macrodomain complex with PARG329 Deposited 2020-12-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | XB1 N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea × 1 BME BETA-MERCAPTOETHANOL × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；288 K；60% ASO4
0.4% BME
50 mM MES pH 6.0
200 mM Imidazole /Malate pH 8.6
|
Resolution 1.55 Å R-free 0.188 |
| 7KYU The crystal structure of SARS-CoV-2 Main Protease with the formation of Cys145-1H-indole-5-carboxylate Deposited 2020-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | XC4 1-[(1H-indole-5-carbonyl)oxy]-1H-benzotriazole × 2 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；289 K；0.2 M Sodium chloride, 0.1M MES, 20% (w/v) PEG6000
|
Resolution 1.48 Å R-free 0.187 |
| 7L0D SARS-CoV-2 Main Protease (Mpro) in Complex with ML188 Deposited 2020-12-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 0EN N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23% (w/v) PEG 3350, Potassium Sodium Tartrate Tetrahydrate
|
Resolution 2.39 Å R-free 0.261 |
| 7L10 CRYSTAL STRUCTURE OF THE SARS-COV-2 (2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 4 Deposited 2020-12-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | XEY 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M Sodium citrate tribasic dihydrate pH 5.0, 10% w/v Polyethylene glycol 6,000
|
Resolution 1.63 Å R-free 0.251 |
| 7L11 CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 5 Deposited 2020-12-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | XF1 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M MES monohydrate pH 6.0, 22% v/v Polyethylene glycol 400
|
Resolution 1.80 Å R-free 0.232 |
| 7L12 CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14 Deposited 2020-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | XF4 (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.10% w/v n-Octyl-b-D-glucoside, 0.1 M Sodium citrate tribasic dihydrate pH 5.5, 22% w/v Polyethylene glycol 3,350
|
Resolution 1.80 Å R-free 0.249 |
| 7L13 CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 21 Deposited 2020-12-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | XF7 (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M BIS-TRIS propane pH 9.0, 20% v/v Polyethylene glycol monomethyl ether 550
|
Resolution 2.17 Å R-free 0.248 |
| 7L14 CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 26 Deposited 2020-12-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | XFD 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M BIS-TRIS propane pH 9.0, 8% w/v Polyethylene glycol 20,000
|
Resolution 1.80 Å R-free 0.204 |
| 7L1F SARS-CoV-2 RdRp in complex with 4 Remdesivir monophosphate Deposited 2020-12-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 3 PDB declaration: pentameric |
Chain A
4424–5321（898 aa）
Chain C
4020–4133（114 aa）
Chain D
3861–3923（63 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.89 Å |
| 7L5D The crystal structure of SARS-CoV-2 Main Protease in complex with demethylated analog of masitinib Deposited 2020-12-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | XNJ N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide × 2 DMS DIMETHYL SULFOXIDE × 8 GOL GLYCEROL × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.2M NACL, 0.1M MES, 20% (W/V) PEG6000
|
Resolution 1.58 Å R-free 0.201 |
| 7L6R Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer in Complex with (m7GpppA2m)pUpUpApApA (Cap-1), S-Adenosyl-L-homocysteine (SAH) and Manganese (Mn). Deposited 2020-12-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | MN MANGANESE (II) ION × 1 CL CHLORIDE ION × 2 SO4 SULFATE ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 GLC alpha-D-glucopyranose × 4 ZN ZINC ION × 1 BDF beta-D-fructopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；292 K；Protein: 3.0 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol; Screen: Ammonium sulfate (E2), 0.1M Citric acid pH 5.0, 0.8M Ammonium sulfate; Soak: 6hours, 0.2mM m7GpppAUUAAA, 5mM SAM, 20mM Manganese chloride in screen solution; Cryo: 25% Sucrose in screen solution.
|
Resolution 1.98 Å R-free 0.166 |
| 7L6T Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer in Complex with (m7GpppA2m)pUpUpApApA (Cap-1), S-Adenosyl-L-homocysteine (SAH) and two Magnesium (Mg) ions. Deposited 2020-12-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | MG MAGNESIUM ION × 2 CL CHLORIDE ION × 1 FMT FORMIC ACID × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 GLC alpha-D-glucopyranose × 2 ZN ZINC ION × 2 BDF beta-D-fructopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；Protein: 3.8 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol;Screen: Classics II (B3), 0.5M Magnesium formate, 0.1M HEPES pH 7.5;Soak: 6hours, 0.2mM m7GpppAUUAAA, 5mM SAM, in screen solution;Cryo: 25% Sucrose in screen solution.
|
Resolution 1.78 Å R-free 0.162 |
| 7L8I SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21) Deposited 2020-12-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | AG7 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；22% (w/v) PEG 3350, 0.1 M Bis-Tris-Methane pH 5.5 and 0.2 M NaCl
|
Resolution 2.10 Å R-free 0.263 |
| 7L8J SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21212) Deposited 2020-12-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | AG7 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；19% (w/v) PEG 3350, 0.1 M Bis-Tris-Methane pH 5.5 and 0.2 M NaCl
|
Resolution 2.45 Å R-free 0.281 |
| 7LB7 Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with Telaprevir Deposited 2021-01-07 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | SV6 (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide × 2 |
Experimental method not declared
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.6；287 K；18% PEG3350, 0.1 M Bis-Tris pH 6.6
|
Resolution not provided |
| 7LBN X-ray crystal structure of the SARS-CoV-2 main protease with Calpain I Inhibitor Deposited 2021-01-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.2M sodium citrate, 15% PEG3350, 20mM HEPES pH 7.5
|
Resolution 1.76 Å R-free 0.185 |
| 7LCO Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability Deposited 2021-01-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | XTJ (3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.2 M Sodium chloride, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000
|
Resolution 1.90 Å R-free 0.249 |
| 7LCR Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability Deposited 2021-01-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | XTM N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000
|
Resolution 1.95 Å R-free 0.277 |
| 7LCS Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability Deposited 2021-01-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | XTP benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；0.2 M Lithium chloride, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000
|
Resolution 1.85 Å R-free 0.255 |
| 7LCT Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability Deposited 2021-01-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | XU4 N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；295 K；0.2 M Sodium chloride, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000
|
Resolution 1.93 Å R-free 0.233 |
| 7LDL Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability Deposited 2021-01-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | XV4 N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.2 M Sodium chloride, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000
|
Resolution 2.00 Å R-free 0.261 |
| 7LDX SARS-CoV-2 Main protease immature form - F2X Entry Library E06 fragment Deposited 2021-01-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
Chain B
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 3 DMS DIMETHYL SULFOXIDE × 6 R9V (3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% DMSO, 8% PEG4000
|
Resolution 2.23 Å R-free 0.273 |
| 7LFE SARS-CoV-2 Main protease immature form - F2X Entry Library E03 fragment Deposited 2021-01-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 4 DMS DIMETHYL SULFOXIDE × 6 XWS (2R,4R)-1-phenylhexahydropyrimidine-2,4-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% DMSO, 8% PEG4000
|
Resolution 2.79 Å R-free 0.253 |
| 7LFP SARS-CoV-2 Main protease immature form - F2X Entry Library G05 fragment Deposited 2021-01-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 PEG DI(HYDROXYETHYL)ETHER × 4 XY4 N-phenyl-N'-propan-2-ylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% DMSO, 8% PEG4000
|
Resolution 2.20 Å R-free 0.261 |
| 7LFZ Human leukocyte antigen B*07:02 in complex with SARS-CoV2 epitope IPRRNVATL Deposited 2021-01-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
5916–5924（9 aa）
Fragment：UNP residues 5916-5924
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；290 K；0.1 M sodium citrate, pH 8.0, 20% PEG4000, 20% isopropanol
|
Resolution 1.90 Å R-free 0.224 |
| 7LG2 Human leukocyte antigen A*0201 in complex with SARS-CoV2 epitope ALWEIQQVV Deposited 2021-01-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
4094–4102（9 aa）
Fragment：UNP residues 4094-4102
|
Not recorded | GOL GLYCEROL × 3 PGE TRIETHYLENE GLYCOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；290 K；25% PEG3350, 0.1 M Bis-Tris, pH 5.5, 0.2 M magnesium chloride
|
Resolution 2.40 Å R-free 0.254 |
| 7LG3 Human leukocyte antigen A*0201 in complex with SARS-CoV2 epitope KLWAQCVQL Deposited 2021-01-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
3886–3894（9 aa）
Fragment：UNP residues 3896-3894
|
Not recorded | GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；290 K；20% PEG4000, 0.1 M sodium acetate, pH 5.6, 20% isopropanol
|
Resolution 2.30 Å R-free 0.248 |
| 7LG7 Crystal structure of CoV-2 Nsp3 Macrodomain complex with PARG345 Deposited 2021-01-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：Macrodomain
|
Not recorded | XYJ 3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；288 K；60% ASO4,0.4% BME,50 mM MES 6.0,200 mM Imidazole /Malate 8.2
|
Resolution 2.30 Å R-free 0.206 |
| 7LGO Crystal structure of the nucleic acid binding domain (NAB) of Nsp3 from SARS-CoV-2 Deposited 2021-01-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1907–2021（115 aa）
Fragment：nucleic acid binding domain (NAB)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2 M ammonium sulfate, 2% hexanediol. Cryoprotectant paratone.
|
Resolution 2.45 Å R-free 0.318 |
| 7LGO Crystal structure of the nucleic acid binding domain (NAB) of Nsp3 from SARS-CoV-2 Deposited 2021-01-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1907–2021（115 aa）
Fragment：nucleic acid binding domain (NAB)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2 M ammonium sulfate, 2% hexanediol. Cryoprotectant paratone.
|
Resolution 2.45 Å R-free 0.318 |
| 7LHQ Solution structure of SARS-CoV-2 nonstructural protein 7 at pH 7.0 Deposited 2021-01-26 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3860–3942（83 aa）
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 150；Pressure 1
NMR sample composition
1.7 mM [U-100% 13C; U-100% 15N] SARS-CoV-2 nsp7, 10 mM MOPS, 150 mM sodium chloride, 2 mM DTT, 0.025 % sodium azide, 93% H2O/7% D2O | 93% H2O/7% D2O
|
Resolution not provided |
| 7LKD X-ray crystal structure of the SARS-CoV-2 main protease in space group P21. Deposited 2021-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.2 M sodium sulphate, 10% PEG 3350, 20 mM HEPES pH 7.5, 15% glycerol
|
Resolution 2.01 Å R-free 0.226 |
| 7LKE X-ray crystal structure of the SARS-CoV-2 main protease in space group C2 Deposited 2021-02-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.2 M sodium sulphate, 10% PEG 3350, 20 mM HEPES pH 7.5, 15% glycerol
|
Resolution 2.69 Å R-free 0.294 |
| 7LKR 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2a Deposited 2021-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | Y4D (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 1 Y5S (1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 1 Y8Y (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 1 Y91 (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 1 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；20% w/v PEG3350, 100 mM Bis-Tris, 100 mM ammonium phosphate dibasic, 5% v/v 2-propanol
|
Resolution 1.65 Å R-free 0.219 |
| 7LKS 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2f Deposited 2021-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | Y7G (1S,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 Y4P (1R,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% w/v PEG3350, 200 mM sodium formate
|
Resolution 1.70 Å R-free 0.221 |
| 7LKT 1.50 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2k Deposited 2021-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | Y7M (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 Y4V (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 FLC CITRATE ANION × 1 PG4 TETRAETHYLENE GLYCOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；15% w/v PEG6000, 100 mM sodium citrate
|
Resolution 1.50 Å R-free 0.205 |
| 7LKU 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3b (deuterated analog of inhibitor 2a) Deposited 2021-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | Y4D (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 1 Y5S (1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 1 Y8Y (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 1 Y91 (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；20% w/v PEG4000, 100 mM Tris
|
Resolution 1.65 Å R-free 0.211 |
| 7LKV 1.55 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c Deposited 2021-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | Y4J (1R,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 Y64 (1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；20% w/v PEG3350, 100 mM Bis-Tris, 100 mM ammonium phosphate dibasic, 5% v/v 2-propanol
|
Resolution 1.55 Å R-free 0.208 |
| 7LKW 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3d (deuterated analog of inhibitor 3c) Deposited 2021-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | Y8S (1R,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 Y8V (1S,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 CL CHLORIDE ION × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；20% w/v PEG3350, 100 mM Bis-Tris, 100 mM ammonium phosphate dibasic, 5% v/v 2-propanol
|
Resolution 1.70 Å R-free 0.227 |
| 7LKX 1.60 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3e Deposited 2021-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | Y51 (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 Y71 (1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；15% w/v PEG3350, 100 mM succinic acid
|
Resolution 1.60 Å R-free 0.212 |
| 7LMC Structure of SARS CoV-2 main protease shows simultaneous processing of its N- and C-terminii Deposited 2021-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
Chain E
3258–3263（6 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6；286 K；0.1 M MES, pH 6, 20 % PEG 6000, 0.2 M ammonium chloride
|
Resolution 2.98 Å R-free 0.288 |
| 7LMC Structure of SARS CoV-2 main protease shows simultaneous processing of its N- and C-terminii Deposited 2021-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
Chain F
3258–3263（6 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6；286 K；0.1 M MES, pH 6, 20 % PEG 6000, 0.2 M ammonium chloride
|
Resolution 2.98 Å R-free 0.288 |
| 7LMD SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide Deposited 2021-02-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Y6A 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；289.15 K；0.2 M Lithium sulfate monohydrate, 0.1 M BIS-TRIS pH 6.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.96 Å R-free 0.234 |
| 7LME SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide Deposited 2021-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | Y6J ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289.15 K；0.2 M Lithium sulfate monohydrate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 2.10 Å R-free 0.240 |
| 7LMF SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide Deposited 2021-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | Y6G 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289.15 K；0.2 M Ammonium sulfate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 2.20 Å R-free 0.254 |
| 7LTJ Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040 Deposited 2021-02-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | YD1 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；18% PEG3350, 0.1 M Bis-Tris pH 7.0 with 0.2 microL of 1 to 200 dilution microseeds and incubated at 14degC
|
Resolution 1.80 Å R-free 0.192 |
| 7LTN Crystal structure of Mpro in complex with inhibitor CDD-1713 Deposited 2021-02-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | YCV 2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20% PEG3350, 0.2 M sodium acetate
|
Resolution 1.79 Å R-free 0.245 |
| 7LW3 Structure of SARS-CoV-2 nsp16/nsp10 complex in presence of Cap-1 analog (m7GpppAmU) and SAH Deposited 2021-02-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 MG MAGNESIUM ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 YG4 [(2~{R},3~{R},4~{R},5~{R})-5-(6-azanyl-7,8-dihydropurin-9-yl)-2-[[[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] [(2~{R},3~{S},4~{R},5~{S})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate × 1 EDO 1,2-ETHANEDIOL × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；10% (v/v) propanol, 0.01 M MES/NaOH pH 6.0, 0.2 M calcium acetate
|
Resolution 2.30 Å R-free 0.251 |
| 7LW4 Structure of SARS-CoV-2 nsp16/nsp10 complex in presence of S-adenosyl-L-homocysteine (SAH) Deposited 2021-02-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 ACT ACETATE ION × 9 EDO 1,2-ETHANEDIOL × 3 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；10% (v/v) propanol-2, 0.1 M MES/NaOH pH 6.0, 0.2 M Calccium acetate
|
Resolution 2.50 Å R-free 0.240 |
| 7LYH Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAWJ9-36-1 Deposited 2021-03-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | YHJ benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate × 2 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG 3350, 0.2 M NaF
|
Resolution 1.90 Å R-free 0.222 |
| 7LYI Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAWJ9-36-3 Deposited 2021-03-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | GOL GLYCEROL × 2 NA SODIUM ION × 2 YHI benzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG 3350, 0.2 M NaF
|
Resolution 1.90 Å R-free 0.217 |
| 7LZT Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8b Deposited 2021-03-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | SO4 SULFATE ION × 2 YMY (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 YN1 (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.5 M ammonium sulfate, 100 mM MES
|
Resolution 1.55 Å R-free 0.197 |
| 7LZU Structure of SARS-CoV-2 3CL protease in complex with inhibitor 12b Deposited 2021-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | YKM (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 YKP (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；20% w/v PEG5000 MME, 100 mM Bis-Tris
|
Resolution 1.60 Å R-free 0.201 |
| 7LZV Structure of SARS-CoV-2 3CL protease in complex with inhibitor 19b Deposited 2021-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | YLM (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 YLS (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；20% w/v PEG4000, 100 mM Tris
|
Resolution 1.60 Å R-free 0.212 |
| 7LZW Structure of SARS-CoV-2 3CL protease in complex with inhibitor 20b (deuterated analog of 19b) Deposited 2021-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | YLM (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 YLS (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；20% w/v PEG4000, 100 mM Tris
|
Resolution 2.20 Å R-free 0.258 |
| 7LZX Structure of SARS-CoV-2 3CL protease in complex with inhibitor 1c Deposited 2021-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | YMG (1S,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 YMD (1R,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；20% w/v PEG2000 MME, 100 mM Tris, 200 mM Trimethylamine N-oxide dihydrate
|
Resolution 1.65 Å R-free 0.214 |
| 7LZY Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c Deposited 2021-03-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | YMJ (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 YMM (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；17% w/v PEG10000, 100 mM Bis-Tris, 100 mM ammonium acetate
|
Resolution 1.85 Å R-free 0.223 |
| 7LZZ Structure of SARS-CoV-2 3CL protease in complex with inhibitor 5c Deposited 2021-03-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | YMS (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 YMV (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；10% w/v PEG3350, 100 mM HEPES, 200 L-proline
|
Resolution 2.00 Å R-free 0.229 |
| 7M00 Structure of SARS-CoV-2 3CL protease in complex with inhibitor 13c Deposited 2021-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | YKA (1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid × 2 YKD (1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；20% w/v PEG5000 MME, 100 mM Bis-Tris
|
Resolution 2.00 Å R-free 0.265 |
| 7M01 Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c Deposited 2021-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | YKV (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 YKS (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；20% w/v PEG5000 MME, 100 mM Bis-Tris
|
Resolution 1.65 Å R-free 0.224 |
| 7M02 Structure of SARS-CoV-2 3CL protease in complex with inhibitor 17c Deposited 2021-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | YL7 (1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid × 2 YKY (1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% w/v PEG2000 MME, 100 mM potassium thiocyanate
|
Resolution 1.80 Å R-free 0.241 |
| 7M03 Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c Deposited 2021-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | YLD (1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 YLJ (1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% w/v PEG2000 MME, 100 mM potassium thiocyanate
|
Resolution 2.00 Å R-free 0.249 |
| 7M04 Structure of SARS-CoV-2 3CL protease in complex with inhibitor 21c Deposited 2021-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | YLV (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid × 2 YM1 (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；20% w/v PEG5000 MME, 100 mM Bis-Tris
|
Resolution 1.75 Å R-free 0.223 |
| 7M2P Structure of the SARS-CoV-2 3CL protease in complex with inhibitor 18 Deposited 2021-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0.
|
Resolution 1.70 Å R-free 0.206 |
| 7M8M CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 11 Deposited 2021-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YSG 5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M Sodium malonate pH 8.0, 0.1 M Tris pH 8.0, 30% w/v Polyethylene glycol 1,000
|
Resolution 1.78 Å R-free 0.234 |
| 7M8N CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 16 Deposited 2021-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YSP 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M BIS-TRIS pH 6.5, 25% v/v Polyethylene glycol 300
|
Resolution 1.96 Å R-free 0.229 |
| 7M8O CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 19 Deposited 2021-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YSM 5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M MES monohydrate pH 6.0, 22% v/v Polyethylene glycol 400
|
Resolution 2.44 Å R-free 0.288 |
| 7M8P CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 23 Deposited 2021-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YSJ 5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M Succinic acid pH 7.0, 0.1 M BICINE pH 8.5, 30% v/v Polyethylene glycol monomethyl ether 550
|
Resolution 2.23 Å R-free 0.231 |
| 7M8X CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 6 Deposited 2021-03-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | YTJ 2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M Sodium citrate tribasic dihydrate pH 5.0, 10% w/v Polyethylene glycol 6,000
|
Resolution 1.74 Å R-free 0.273 |
| 7M8Y CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 15 Deposited 2021-03-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | YTM 5-{3-[3-chloro-5-(2-phenylethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M Imidazole pH 7.0, 20% v/v Jeffamine ED-2001 pH 7.0
|
Resolution 1.75 Å R-free 0.228 |
| 7M8Z CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 29 Deposited 2021-03-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | YTV 5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M Sodium citrate tribasic dihydrate pH 5.0, 10% w/v Polyethylene glycol 6,000
|
Resolution 1.79 Å R-free 0.240 |
| 7M90 CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 50 Deposited 2021-03-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | YTS 5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M BIS-TRIS pH 6.5, 20% w/v Polyethylene glycol 1,500
|
Resolution 2.19 Å R-free 0.273 |
| 7M91 CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 25 Deposited 2021-03-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | YU4 5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M Sodium citrate tribasic dihydrate pH 5.0, 10% w/v Polyethylene glycol 6,000
|
Resolution 1.95 Å R-free 0.233 |
| 7MAT SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFR Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | H37 D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.8M AmSO4 + 0.1M MES pH 6.5 + 3% Dioxane
|
Resolution 2.74 Å R-free 0.260 |
| 7MAU SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFR-yne Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | SO4 SULFATE ION × 3 YVP N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide × 2 DIO 1,4-DIETHYLENE DIOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.7M AmSO4 + 0.1M MES pH 6.5 + 3% Dioxane
|
Resolution 1.95 Å R-free 0.214 |
| 7MAV SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFCit-yne Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YVY N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.6M AmSO4 + 0.1M MES pH 6.5 + 3% Dioxane
|
Resolution 1.91 Å R-free 0.244 |
| 7MAW SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM129 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YVA ethyl (4R)-4-({3-cyclopropyl-N-[(2E)-3-(4-ethynylphenyl)prop-2-enoyl]-L-alanyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；19% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl
|
Resolution 2.07 Å R-free 0.229 |
| 7MAX SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YV7 D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl
|
Resolution 1.98 Å R-free 0.243 |
| 7MAZ SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YVD 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；19% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl
|
Resolution 1.70 Å R-free 0.207 |
| 7MB0 SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM141 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YVG D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl
|
Resolution 1.54 Å R-free 0.199 |
| 7MB1 SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YVJ 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl
|
Resolution 1.43 Å R-free 0.214 |
| 7MB2 SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YVM 4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl
|
Resolution 1.89 Å R-free 0.210 |
| 7MB3 SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YVV N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl
|
Resolution 1.81 Å R-free 0.233 |
| 7MB3 SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | YVV N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl
|
Resolution 1.81 Å R-free 0.233 |
| 7MB3 SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
3264–3569（306 aa）
Chain F
3264–3569（306 aa）
|
Not recorded | YVV N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl
|
Resolution 1.81 Å R-free 0.233 |
| 7MB4 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp4/5 (P6-P1) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
Chain E
3258–3263（6 aa）
Chain F
3258–3263（6 aa）
|
Mutation：C145A Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl
|
Resolution 1.83 Å R-free 0.220 |
| 7MB4 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp4/5 (P6-P1) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
Chain G
3258–3263（6 aa）
Chain H
3258–3263（6 aa）
|
Mutation：C145A Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl
|
Resolution 1.83 Å R-free 0.220 |
| 7MB5 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp5/6 (P6-P1) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
Chain C
3564–3569（6 aa）
Chain D
3564–3569（6 aa）
|
Mutation：C145A Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl
|
Resolution 1.60 Å R-free 0.184 |
| 7MB6 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp6/7 (P6-P1) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
Chain C
3854–3859（6 aa）
|
Mutation：C145A Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；10% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl
|
Resolution 2.21 Å R-free 0.272 |
| 7MB7 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp7/8 (P6-P1) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3937–3942（6 aa）
|
Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl
|
Resolution 2.02 Å R-free 0.224 |
| 7MB8 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp8/9 (P6-P1) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
Chain E
4135–4140（6 aa）
Chain F
4135–4140（6 aa）
|
Mutation：C145A Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl
|
Resolution 1.62 Å R-free 0.195 |
| 7MB8 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp8/9 (P6-P1) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
Chain G
4135–4140（6 aa）
Chain H
4135–4140（6 aa）
|
Mutation：C145A Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl
|
Resolution 1.62 Å R-free 0.195 |
| 7MB9 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp10/11 (P6-P1) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
Chain C
4387–4392（6 aa）
Chain D
4387–4392（6 aa）
|
Mutation：C145A Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；13% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl
|
Resolution 1.81 Å R-free 0.228 |
| 7MBG SARS-CoV-2 Main protease in orthorhombic space group Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 14 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400
|
Resolution 1.86 Å R-free 0.222 |
| 7MBI Structure of SARS-CoV2 3CL protease covalently bound to peptidomimetic inhibitor Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | YWJ 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；2 M Sodium citrate tribasic dihydrate 0.1 M Bis-Tris propane 8.5 20 % w/v PEG 3350
|
Resolution 2.15 Å R-free 0.261 |
| 7MBI Structure of SARS-CoV2 3CL protease covalently bound to peptidomimetic inhibitor Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
3264–3569（306 aa）
Chain C
3264–3569（306 aa）
|
Not recorded | YWJ 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide × 2 FN7 2,4,6-trimethylpyridine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；2 M Sodium citrate tribasic dihydrate 0.1 M Bis-Tris propane 8.5 20 % w/v PEG 3350
|
Resolution 2.15 Å R-free 0.261 |
| 7MC5 Crystal structure of the SARS-CoV-2 ExoN-nsp10 complex Deposited 2021-04-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
5928–6214（287 aa）
Fragment：UNP residues 5926-6214
Chain M
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
|
Not recorded | ZN ZINC ION × 4 EDO 1,2-ETHANEDIOL × 23 TLA L(+)-TARTARIC ACID × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；di-ammonium tartrate, pH 7.0, PEG 3350
|
Resolution 1.64 Å R-free 0.197 |
| 7MC6 Crystal structure of the SARS-CoV-2 ExoN-nsp10 complex containing Mg2+ ion Deposited 2021-04-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
5926–6214（289 aa）
Fragment：UNP residues 5926-6214
Chain M
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
|
Not recorded | ZN ZINC ION × 4 EDO 1,2-ETHANEDIOL × 9 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；MgCl2 , Tris-HCl pH 8.5, PEG 4000
|
Resolution 2.10 Å R-free 0.219 |
| 7ME0 Cryo-EM structure of SARS-CoV-2 NSP15 NendoU at pH 6.0 Deposited 2021-04-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.48 Å |
| 7MGR SARS-CoV-2 main protease in complex with nsp8/9 substrate peptide Deposited 2021-04-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.15 K；5% PEG 4000; 0.1 M Tris, pH 8; 5% Dimethyl Sulfoxide (DMSO)
|
Resolution 1.94 Å R-free 0.229 |
| 7MGS SARS-CoV-2 main protease in complex with N-terminal autoprocessing substrate Deposited 2021-04-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Mutation：C145A | CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291.15 K；9% Polyethylene Glycol (PEG) 6000; 0.1 M MES, pH 6.5
|
Resolution 1.84 Å R-free 0.227 |
| 7MHF Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 100 K Deposited 2021-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；22% PEG4000, 100 mM HEPES, pH 7.0, 3-5% DMSO
|
Resolution 1.55 Å R-free 0.224 |
| 7MHG Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 240 K Deposited 2021-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 14 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；22% PEG4000, 100 mM HEPES, pH 7.0, 3-5% DMSO
|
Resolution 1.53 Å R-free 0.205 |
| 7MHH Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 277 K Deposited 2021-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；22% PEG 4000, 100 mM HEPES pH 7.0, 3-5% DMSO
|
Resolution 2.19 Å R-free 0.253 |
| 7MHI Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 298 K Deposited 2021-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；22% PEG 4000, 100 mM HEPES pH 7.0, 3-5% DMSO
|
Resolution 1.88 Å R-free 0.228 |
| 7MHJ Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 298 K and High Humidity Deposited 2021-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；22% PEG 4000, 100 mM HEPES pH 7.0, 3-5% DMSO
|
Resolution 2.00 Å R-free 0.240 |
| 7MHK Crystal Structure of Apo/Unliganded SARS-CoV-2 Main Protease (Mpro) at 310 K Deposited 2021-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；22% PEG 4000, 100 mM HEPES pH 7.0, 3-5% DMSO
|
Resolution 1.96 Å R-free 0.247 |
| 7MHL Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 100 K Deposited 2021-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 10 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；22% PEG4000, 100 mM HEPES, pH 7.0, 3-5% DMSO
|
Resolution 1.55 Å R-free 0.227 |
| 7MHM Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 240 K Deposited 2021-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 14 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；22% PEG4000, 100 mM HEPES, pH 7.0, 3-5% DMSO
|
Resolution 1.53 Å R-free 0.197 |
| 7MHN Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 277 K Deposited 2021-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；22% PEG 4000, 100 mM HEPES pH 7.0, 3--5% DMSO
|
Resolution 2.19 Å R-free 0.215 |
| 7MHO Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 298 K Deposited 2021-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；22% PEG 4000, 100 mM HEPES pH 7.0, 3--5% DMSO
|
Resolution 1.88 Å R-free 0.208 |
| 7MHP Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 298 K at high humidity Deposited 2021-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；22% PEG 4000, 100 mM HEPES pH 7.0, 3--5% DMSO
|
Resolution 2.00 Å R-free 0.221 |
| 7MHQ Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 310 K Deposited 2021-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；22% PEG 4000, 100 mM HEPES pH 7.0, 3--5% DMSO
|
Resolution 1.96 Å R-free 0.235 |
| 7MLF Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C7 Deposited 2021-04-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
|
Not recorded | C7A N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；30% PEG2000 MME, 0.1 M potassium thiocyanate
|
Resolution 2.60 Å R-free 0.279 |
| 7MLG Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C63 Deposited 2021-04-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | ZJ1 (2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；0.1 M BTP, pH 6.5, 20% PEG3350, 0.2 M potassium thiocyanate
|
Resolution 2.50 Å R-free 0.268 |
| 7MNG Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy) Deposited 2021-04-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | ZL7 (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name) × 2 DMS DIMETHYL SULFOXIDE × 16 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；PEG 4000, HEPES pH 7.0, 1 mM VBY-825 (in final drop), 4% DMSO (in final drop)
|
Resolution 1.70 Å R-free 0.218 |
| 7MPB SARS Coronavirus-2 Main Protease 3CL-pro binding Ascorbate Deposited 2021-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | ASC ASCORBIC ACID × 2 ETF TRIFLUOROETHANOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；15 % PEG 3350, 5 mmol/L ascorbate, and trifluoroethanol (4 %)
|
Resolution 2.30 Å R-free 0.244 |
| 7MRR Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Leupeptin Deposited 2021-05-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；PEG 4000, HEPES pH 7.0, 3% DMSO
|
Resolution 2.32 Å R-free 0.245 |
| 7MSW Full length SARS-CoV-2 Nsp2 Deposited 2021-05-12 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
181–818（638 aa）
|
Not recorded | ZN ZINC ION × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8；Filtered and degassed before running FPLC
cryo-EM vitrification conditions
Cryogen ETHANE；Blot for 5 seconds before plunging into liquid ethane
|
Resolution 3.76 Å |
| 7MSX SARS-CoV-2 Nsp2 Deposited 2021-05-12 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
181–818（638 aa）
|
Not recorded | ZN ZINC ION × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8；Filtered and degassed before running FPLC
cryo-EM vitrification conditions
Cryogen ETHANE；Blot for 4 seconds before plunging into liquid ethane
|
Resolution 3.15 Å |
| 7N06 SARS-CoV-2 Nsp15 endoribonuclease post-cleavage state Deposited 2021-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: dodecameric |
Chain A
6453–6797（345 aa）
Chain B
6453–6797（345 aa）
Chain C
6453–6797（345 aa）
Chain D
6453–6797（345 aa）
Chain E
6453–6797（345 aa）
Chain F
6453–6797（345 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.20 Å |
| 7N0B Cryo-EM structure of SARS-CoV-2 nsp10-nsp14 (WT)-RNA complex Deposited 2021-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain A
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain B
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
|
Not recorded | ZN ZINC ION × 5 CA CALCIUM ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.90 Å |
| 7N0C Cryo-EM structure of the monomeric form of SARS-CoV-2 nsp10-nsp14 (E191A)-RNA complex Deposited 2021-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain A
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain B
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
|
Mutation：E191A | ZN ZINC ION × 5 MG MAGNESIUM ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.40 Å |
| 7N0D Cryo-EM structure of the tetrameric form of SARS-CoV-2 nsp10-nsp14 (E191A)-RNA complex Deposited 2021-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 8 PDB declaration: tetradecameric |
Chain A
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain B
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
Chain C
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain D
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
Chain E
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain F
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
Chain G
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain H
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
|
Mutation：E191A Mutation：E191A Mutation：E191A Mutation：E191A | ZN ZINC ION × 20 MG MAGNESIUM ION × 6 1N7 CHAPSO × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.50 Å |
| 7N33 SARS-CoV-2 Nsp15 endoribonuclease pre-cleavage state Deposited 2021-05-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: dodecameric |
Chain A
6453–6796（344 aa）
Chain B
6453–6796（344 aa）
Chain C
6453–6796（344 aa）
Chain D
6453–6796（344 aa）
Chain E
6453–6796（344 aa）
Chain F
6453–6796（344 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.50 Å |
| 7N3K Oridonin-bound SARS-CoV-2 Nsp9 Deposited 2021-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
4141–4253（113 aa）
Chain B
4141–4253（113 aa）
|
Not recorded | ODN (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；295 K；20% PEG 4000, 0.17M NH4SO4, 0.1M NaCitrate Phosphate pH 4.0
|
Resolution 3.00 Å R-free 0.285 |
| 7N3K Oridonin-bound SARS-CoV-2 Nsp9 Deposited 2021-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
4141–4253（113 aa）
Chain D
4141–4253（113 aa）
|
Not recorded | ODN (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；295 K；20% PEG 4000, 0.17M NH4SO4, 0.1M NaCitrate Phosphate pH 4.0
|
Resolution 3.00 Å R-free 0.285 |
| 7N3K Oridonin-bound SARS-CoV-2 Nsp9 Deposited 2021-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
4141–4253（113 aa）
Chain F
4141–4253（113 aa）
|
Not recorded | ODN (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；295 K；20% PEG 4000, 0.17M NH4SO4, 0.1M NaCitrate Phosphate pH 4.0
|
Resolution 3.00 Å R-free 0.285 |
| 7N3K Oridonin-bound SARS-CoV-2 Nsp9 Deposited 2021-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain G
4141–4253（113 aa）
Chain H
4141–4253（113 aa）
|
Not recorded | ODN (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；295 K；20% PEG 4000, 0.17M NH4SO4, 0.1M NaCitrate Phosphate pH 4.0
|
Resolution 3.00 Å R-free 0.285 |
| 7N44 Crystal structure of the SARS-CoV-2 (2019-NCoV) main protease in complex with 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (compound 13) Deposited 2021-06-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 06I 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.15 M DL-malic acid, pH 7.0, 0.1 M imidazole, pH 7.0, 22% v/v PEG550 MME
|
Resolution 1.94 Å R-free 0.218 |
| 7N5Z SARS-CoV-2 Main protease C145S mutant Deposited 2021-06-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Bis-Tris, pH 6.5, 25% w/v PEG3350
|
Resolution 1.76 Å R-free 0.197 |
| 7N6N SARS-CoV-2 Main protease C145S mutant in complex with N and C-terminal residues Deposited 2021-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
3259–3569（311 aa）
Fragment：UNP residues 3259-3569
Chain B
3259–3569（311 aa）
Fragment：UNP residues 3259-3569
Chain C
3259–3263（5 aa）
Fragment：N-terminal domain (UNP residues 3259-3263)
|
Mutation：C145S Mutation：C145S | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M phosphate/citrate, pH 5.5, 20% v/v PEG Smear High (BCS Screen A08)
|
Resolution 2.80 Å R-free 0.255 |
| 7N7R Crystal Structure of SARS-CoV-2 NendoU in complex with Z2472938267 Deposited 2021-06-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | S6V 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.01 Å R-free 0.240 |
| 7N7U Crystal Structure of SARS-CoV-2 NendoU in complex with LIZA-7 Deposited 2021-06-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | 0MI 1-[(2~{R},4~{S},5~{R})-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；'0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.06 Å R-free 0.254 |
| 7N7W Crystal Structure of SARS-CoV-2 NendoU in complex with CSC000178569 Deposited 2021-06-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | 0OI N-(2-fluorophenyl)-N'-methylurea × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.42 Å R-free 0.228 |
| 7N7Y Crystal Structure of SARS-CoV-2 NendoU in complex with Z18197050 Deposited 2021-06-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | RZG methyl 4-sulfamoylbenzoate × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 2.09 Å R-free 0.241 |
| 7N83 Crystal Structure of SARS-CoV-2 NendoU in complex with Z2443429438 Deposited 2021-06-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Not recorded | CIT CITRIC ACID × 6 WNM (3S)-1-(phenylsulfonyl)pyrrolidin-3-amine × 21 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Na3 Citrate pH 5,14% w/v PEG6000
|
Resolution 1.91 Å R-free 0.232 |
| 7N89 Room-temperature X-ray structure of SARS-CoV-2 main protease C145A mutant in complex with substrate Ac-SAVLQSGF-CONH2 Deposited 2021-06-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 2.00 Å R-free 0.218 |
| 7N8C Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040 Deposited 2021-06-14 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | YD1 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione × 2 |
Experimental method not declared
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；18% PEG3350, 0.1 M Bis-Tris pH 7.0 reservoir solution and 0.2 microL microseeds at 1:200 dilution
|
Resolution not provided |
| 7NBR Crystal structure of SARS-CoV-2 main protease (Mpro) in complex with the HCV NS3/4A inhibitor boceprevir Deposited 2021-01-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain AAA
3264–3569（306 aa）
|
Not recorded | U5G boceprevir (bound form) × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；0.2 M Sodium acetate trihydrate, 0.1 M Sodium cacodylate pH 6.5, 30% PEG 8000
|
Resolution 2.40 Å R-free 0.269 |
| 7NBS Crystal structure of SARS-CoV-2 main protease (Mpro) in complex with the HCV NS3/4A inhibitor telaprevir Deposited 2021-01-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain AAA
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 SV6 (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293.15 K；0.2 M Sodium bromide, 0.1 M Bis-Tris propane pH 7.5, 20% PEG3350
|
Resolution 1.70 Å R-free 0.256 |
| 7NBT Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21 Deposited 2021-01-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain AAA
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 U7W 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.75；293 K；100 nL protein (8.3 mg/mL, 50 mM Tris pH 8.0, 300 mM NaCl), 50 nL seeds, 450 nL reservoir (200 mM HEPES pH 7.75, 5% DMSO, 12.5% PEG4K).
Soaking: 200 mM HEPES pH 7.75, 12.5 mM compound, 5% DMSO, 10% PEG300, 20% PEG3K, RT, 2 h.
|
Resolution 1.63 Å R-free 0.230 |
| 7NBY Crystal structure of SU3327 (halicin) covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. Deposited 2021-01-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | U88 5-nitro-1,3-thiazole × 8 NO3 NITRATE ION × 3 CL CHLORIDE ION × 2 SO4 SULFATE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.09M NPS (Sodium nitrate, Sodium phosphate dibasic, Ammonium sulfate), 0.1M Hepes/Mops pH 7.5, 20% v/v PEG 500 MME, 10 % w/v PEG 20000
|
Resolution 1.93 Å R-free 0.198 |
| 7NEO Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15 Deposited 2021-02-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain AAA
3264–3569（306 aa）
Chain BBB
3264–3569（306 aa）
|
Not recorded | U9H 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione × 2 DMS DIMETHYL SULFOXIDE × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.75；293 K；100 nL protein (8.3 mg/mL, 50 mM Tris pH 8.0, 300 mM NaCl), 50 nL seeds, 450 nL reservoir (200 mM HEPES pH 7.75, 5% DMSO, 12.5% PEG4K).
Soaking: 200 mM HEPES pH 7.75, 12 mM compound, 5% DMSO, 10% PEG300, 20% PEG3K, RT, 2 h.
|
Resolution 1.64 Å R-free 0.239 |
| 7NEV Structure of the hemiacetal complex between the SARS-CoV-2 Main Protease and Leupeptin Deposited 2021-02-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 IMD IMIDAZOLE × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；Co-crystallization with the compounds was achieved by equilibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1 mMEDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB, pH 7.5, containing 25% w/w PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To obtain well-diffracting crystals in a reproducible way seeding was applied for crystal growth. Crystals appeared within a few hours and reached their final size after 2 - 3 days. Crystals were manually harvested and flash-frozen in liquid nitrogen for subsequent X-ray diffraction data collection.
|
Resolution 1.70 Å R-free 0.234 |
| 7NF5 Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup C2. Deposited 2021-02-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide × 2 EDO 1,2-ETHANEDIOL × 8 IPA ISOPROPYL ALCOHOL × 6 CL CHLORIDE ION × 4 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.05M Magnesium chloride hexahydrate , 0.1M MES pH 6.5, 5 % w/vPEG 4000, 10% v/v 2-Propanol
|
Resolution 1.94 Å R-free 0.225 |
| 7NG3 Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1. Deposited 2021-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 1 ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.05M Magnesium chloride hexahydrate , 0.1M MES pH 6.5, 5 % w/vPEG 4000, 10% v/v 2-Propanol
|
Resolution 1.80 Å R-free 0.215 |
| 7NG6 Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1 in absence of DTT. Deposited 2021-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide × 2 ACT ACETATE ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Magnesium acetate tetrahydrate, 0.1M MES pH 6.5, 10% w/vPEG 10,000
|
Resolution 1.87 Å R-free 0.208 |
| 7NIJ SARS-CoV-2 main protease (Mpro) in a novel conformational state. Deposited 2021-02-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；0.1 M MMT (DL-malic acid, MES, and Tris base in molar ratio 1:2:2), pH 7.0, 25% PEG 1500
|
Resolution 1.58 Å R-free 0.203 |
| 7NIO Crystal structure of the SARS-CoV-2 helicase APO form Deposited 2021-02-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
5325–5925（601 aa）
Chain E
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；containing 20 % Ethylene Glycol, 10 % PEG 8K, 0.05 M MES pH 6.5, 0.05 M Imidazole pH 6.5, 10% v/v Ethylene glycols mix
|
Resolution 2.20 Å R-free 0.286 |
| 7NN0 Crystal structure of the SARS-CoV-2 helicase in complex with AMP-PNP Deposited 2021-02-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 ZN ZINC ION × 3 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20 % Ethylene Glycol, 10 % PEG 8K, 0.05 M MES pH 6.5, 0.05 M Imidazole pH 6.5, 10% v/v Alcohols mix
|
Resolution 3.04 Å R-free 0.284 |
| 7NN0 Crystal structure of the SARS-CoV-2 helicase in complex with AMP-PNP Deposited 2021-02-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20 % Ethylene Glycol, 10 % PEG 8K, 0.05 M MES pH 6.5, 0.05 M Imidazole pH 6.5, 10% v/v Alcohols mix
|
Resolution 3.04 Å R-free 0.284 |
| 7NN0 Crystal structure of the SARS-CoV-2 helicase in complex with AMP-PNP Deposited 2021-02-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
5325–5925（601 aa）
|
Not recorded | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20 % Ethylene Glycol, 10 % PEG 8K, 0.05 M MES pH 6.5, 0.05 M Imidazole pH 6.5, 10% v/v Alcohols mix
|
Resolution 3.04 Å R-free 0.284 |
| 7NN0 Crystal structure of the SARS-CoV-2 helicase in complex with AMP-PNP Deposited 2021-02-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5325–5925（601 aa）
|
Not recorded | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20 % Ethylene Glycol, 10 % PEG 8K, 0.05 M MES pH 6.5, 0.05 M Imidazole pH 6.5, 10% v/v Alcohols mix
|
Resolution 3.04 Å R-free 0.284 |
| 7NNG Crystal structure of the SARS-CoV-2 helicase in complex with Z2327226104 Deposited 2021-02-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | UJK 1-(2-methylphenyl)-1,2,3-triazole-4-carboxylic acid × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.38 Å R-free 0.295 |
| 7NNG Crystal structure of the SARS-CoV-2 helicase in complex with Z2327226104 Deposited 2021-02-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | UJK 1-(2-methylphenyl)-1,2,3-triazole-4-carboxylic acid × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate
|
Resolution 2.38 Å R-free 0.295 |
| 7NT4 X-ray structure of SCoV2-PLpro in complex with small molecule inhibitor Deposited 2021-03-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | PRL PROFLAVIN × 3 EDO 1,2-ETHANEDIOL × 4 ZN ZINC ION × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.05 M Sodium cacodylate pH 6.5
0.2 M Potassium chloride,
0.1 M Magnesium acetate
10 %(w/v) PEG 8000
|
Resolution 2.68 Å R-free 0.264 |
| 7NT4 X-ray structure of SCoV2-PLpro in complex with small molecule inhibitor Deposited 2021-03-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1564–1878（315 aa）
|
Not recorded | PRL PROFLAVIN × 3 EDO 1,2-ETHANEDIOL × 3 ZN ZINC ION × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.05 M Sodium cacodylate pH 6.5
0.2 M Potassium chloride,
0.1 M Magnesium acetate
10 %(w/v) PEG 8000
|
Resolution 2.68 Å R-free 0.264 |
| 7NTS Crystal structure of the SARS-CoV-2 Main Protease with oxidized C145 Deposited 2021-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 10 GOL GLYCEROL × 2 FMT FORMIC ACID × 18 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2M NaFormate, 20% PEG 3350, 10% DMSO, 10% Glycerol
|
Resolution 1.48 Å R-free 0.207 |
| 7O46 Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17 Deposited 2021-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | V18 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.75；293 K；100 nL protein (8.3 mg/mL, 50 mM Tris pH 8.0, 300 mM NaCl), 50 nL seeds, 450 nL reservoir (200 mM HEPES pH 7.75, 5% DMSO, 12.5% PEG4K).
Soaking: 200 mM HEPES pH 7.75, 6.25 mM compound, 5% DMSO, 10% PEG300, 20% PEG3K, RT, 2 h.
|
Resolution 2.23 Å R-free 0.249 |
| 7O7Y Rabbit 80S ribosome stalled close to the mutated SARS-CoV-2 slippery site by a pseudoknot (high resolution) Deposited 2021-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 79 PDB declaration: 86-meric |
Chain BK
4254–5324（1071 aa）
|
Not recorded | SPD SPERMIDINE × 30 SPM SPERMINE × 3 MG MAGNESIUM ION × 420 UNX UNKNOWN LIGAND × 330 ZN ZINC ION × 8 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE
|
Resolution 2.20 Å |
| 7O7Z Rabbit 80S ribosome stalled close to the mutated SARS-CoV-2 slippery site by a pseudoknot (classified for pseudoknot) Deposited 2021-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 79 PDB declaration: 86-meric |
Chain BK
4254–5324（1071 aa）
|
Not recorded | SPD SPERMIDINE × 30 SPM SPERMINE × 3 MG MAGNESIUM ION × 420 UNX UNKNOWN LIGAND × 329 ZN ZINC ION × 8 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE
|
Resolution 2.40 Å |
| 7O80 Rabbit 80S ribosome in complex with eRF1 and ABCE1 stalled at the STOP codon in the mutated SARS-CoV-2 slippery site Deposited 2021-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 81 PDB declaration: 88-meric |
Chain BK
4254–5324（1071 aa）
|
Not recorded | SPD SPERMIDINE × 1 MG MAGNESIUM ION × 355 UNX UNKNOWN LIGAND × 374 ZN ZINC ION × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 1 SF4 IRON/SULFUR CLUSTER × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE
|
Resolution 2.90 Å |
| 7O81 Rabbit 80S ribosome colliding in another ribosome stalled by the SARS-CoV-2 pseudoknot Deposited 2021-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 80 PDB declaration: 87-meric |
Chain BK
4254–5324（1071 aa）
|
Not recorded | MG MAGNESIUM ION × 349 UNX UNKNOWN LIGAND × 266 ZN ZINC ION × 8 SPD SPERMIDINE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE
|
Resolution 3.10 Å |
| 7ORR Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00022 Deposited 2021-06-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
4263–4384（122 aa）
|
Not recorded | ZN ZINC ION × 2 DMS DIMETHYL SULFOXIDE × 2 PIM 4-PHENYL-1H-IMIDAZOLE × 2 GOL GLYCEROL × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.7；293 K；Protein - 63 mg/mL in 50 mM Tris/HCl pH 8.0, 150 mM NaCl; precipitant (reservoir) - 0.1 M Bis-Tris/HCl pH 6.7, 2.4 M NaCl; 1:1, 1:2, 2:1 protein-to-precipitant ratios, 300 nL total drop volume. Soaking: reservoir solution, supplemented to 50 mM ligand, 5% (v/v) DMSO, 15% (v/v) glycerol; 2 h, 293K.
|
Resolution 1.79 Å R-free 0.184 |
| 7ORU Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00221 Deposited 2021-06-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
4263–4384（122 aa）
|
Not recorded | ZN ZINC ION × 2 DMS DIMETHYL SULFOXIDE × 2 2AQ QUINOLIN-2-AMINE × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.7；293 K；Protein - 63 mg/mL in 50 mM Tris/HCl pH 8.0, 150 mM NaCl; precipitant (reservoir) - 0.1 M Bis-Tris/HCl pH 6.7, 2.4 M NaCl; 1:1, 1:2, 2:1 protein-to-precipitant ratios, 300 nL total drop volume. Soaking: reservoir solution, supplemented to 50 mM ligand, 5% (v/v) DMSO, 15% (v/v) glycerol; 2 h, 293K.
|
Resolution 1.67 Å R-free 0.172 |
| 7ORV Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00239 Deposited 2021-06-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
4263–4384（122 aa）
|
Not recorded | ZN ZINC ION × 2 DMS DIMETHYL SULFOXIDE × 2 X4V N~4~,N~4~-dimethylpyridine-2,4-diamine × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.7；293 K；Protein - 63 mg/mL in 50 mM Tris/HCl pH 8.0, 150 mM NaCl; precipitant (reservoir) - 0.1 M Bis-Tris/HCl pH 6.7, 2.4 M NaCl; 1:1, 1:2, 2:1 protein-to-precipitant ratios, 300 nL total drop volume. Soaking: reservoir solution, supplemented to 50 mM ligand, 5% (v/v) DMSO, 15% (v/v) glycerol; 2 h, 293K.
|
Resolution 1.95 Å R-free 0.202 |
| 7ORW Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00265 Deposited 2021-06-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
4263–4384（122 aa）
|
Not recorded | ZN ZINC ION × 2 7WA 1H-benzimidazol-4-amine × 1 GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.7；293 K；Protein - 63 mg/mL in 50 mM Tris/HCl pH 8.0, 150 mM NaCl; precipitant (reservoir) - 0.1 M Bis-Tris/HCl pH 6.7, 2.4 M NaCl; 1:1, 1:2, 2:1 protein-to-precipitant ratios, 300 nL total drop volume. Soaking: reservoir solution, supplemented to 50 mM ligand, 5% (v/v) DMSO, 15% (v/v) glycerol; 2 h, 293K.
|
Resolution 1.95 Å R-free 0.209 |
| 7OYG Dimeric form of SARS-CoV-2 RNA-dependent RNA polymerase Deposited 2021-06-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: decameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
4393–5324（932 aa）
Chain E
3943–4140（198 aa）
Chain F
3860–3942（83 aa）
|
Not recorded | ZN ZINC ION × 4 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 5.50 Å |
| 7OZU SARS-CoV-2 RdRp with Molnupiravir/ NHC in the template strand base-paired with A Deposited 2021-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 3 PDB declaration: pentameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3940（81 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.30 Å |
| 7OZV SARS-CoV-2 RdRp with Molnupiravir/ NHC in the template strand base-paired with G Deposited 2021-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 3 PDB declaration: pentameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3940（81 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.20 Å |
| 7P2O NMR solution structure of SUD-C domain of SARS-CoV-2 Deposited 2021-07-06 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1498–1561（64 aa）
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7.2；298 K；Ionic strength (raw mmCIF value) 100；Pressure 1
NMR sample composition
0.7 mM [U-99% 15N] SUD-C domain of SARS-CoV-2, 50 mM no sodium phosphate, 50 mM no sodium chloride, 2 mM no DTT, 2 mM no EDTA, 0.25 mM no DSS, 10 % no D2O, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.7 mM [U-99% 15N] SUD-C domain of SARS-CoV-2, 50 mM no sodium phosphate, 50 mM no sodium chloride, 2 mM no DTT, 2 mM no EDTA, 0.25 mM no DSS, 10 % no D2O, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 7PFL The SARS-CoV2 major protease (Mpro) apo structure to 1.8 A resolution Deposited 2021-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% w/v PEG 6000
100 mM HEPES pH 7
200 mM ammonium-sulfate
|
Resolution 1.80 Å R-free 0.219 |
| 7PFM A SARS-CoV2 major protease non-covalent ligand structure determined to 2.0 A resolution Deposited 2021-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 7IL N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% w/v PEG 3350
200 mM Potassiumthiocyanate
100 mM Bis-Tris Propane pH 8.5
|
Resolution 2.00 Å R-free 0.220 |
| 7PHZ Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). Deposited 2021-08-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | X77 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide × 2 EDO 1,2-ETHANEDIOL × 5 CL CHLORIDE ION × 2 DMS DIMETHYL SULFOXIDE × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Tris/BICINE pH 8.5; 0.12M D-Glucose; 0.12M D-Mannose; 0.12M D-Galactose; 0.12M L-Fucose; 0.12M D-Xylose; 0.12M N-Acetyl-D-Glucosamine; 20% v/v Ethylene glycol; 10 % w/v PEG 8000
|
Resolution 1.66 Å R-free 0.181 |
| 7PXZ Reduced form of SARS-CoV-2 Main Protease determined by XFEL radiation Deposited 2021-10-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 7.5；291 K；Vapor diffusion was set up with 2 uL MPro (35 mg/mL) and 2 uL 25% PEG1500, 0.1 M MIB pH 7.5, 5% DMSO. Seedstock was prepared by 100 uL 25% PEG1500, 0.1 M MIB pH 7.5, 5% DMSO and 4 uL seeds from plate, vortex 5 times for 5 seconds, add 12.5 uL of MPro (35 mg/mL) and incubate at 18 deg overnight. Final sample was prepared in batch mode by adding 900 uL 25% PEG1500, 0.1 M MIB pH 7.5, 5% DMSO and 100 uL seedstock and 100 uL MPro (35 mg per mL). Add seedbeads (250 uL volume in 1.5 mL Eppi) and incubate overnight at 900 rpm and 18 deg.
|
Resolution 1.75 Å R-free 0.212 |
| 7PZQ Oxidized form of SARS-CoV-2 Main Protease determined by XFEL radiation Deposited 2021-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 7.5；291 K；Vapor diffusion was set up with 2 uL MPro (35 mg/mL) and 2 uL 25% PEG1500, 0.1 M MIB pH 7.5, 5% DMSO. Seedstock was prepared by 100 uL 25% PEG1500, 0.1 M MIB pH 7.5, 5% DMSO and 4 uL seeds from plate, vortex 5 times for 5 seconds, add 12.5 uL of MPro (35 mg/mL) and incubate at 18 deg overnight. Final sample was prepared in batch mode by adding 900 uL 25% PEG1500, 0.1 M MIB pH 7.5, 5% DMSO and 100 uL seedstock and 100 uL MPro (35 mg per mL). Add seedbeads (250 uL volume in 1.5 mL Eppi) and incubate overnight at 900 rpm and 18 deg. Crystals were soaked with crystallization buffer containing containing 4 mM Calpeptin.
|
Resolution 2.25 Å R-free 0.243 |
| 7Q5E Crystal structure of F2F-2020209-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. Deposited 2021-11-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 90I benzyl (S)-2-(((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)carbamoyl)pyrrolidine-1-carboxylate × 2 CL CHLORIDE ION × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.12M 1,6-Hexanediol 0.12M 1-Butanol
0.12M 1,2-Propanediol 0.12M 2-Propanol
0.12M 1,4-Butanediol 0.12M 1,3-Propanediol, 0.1M Tris/bicine pH 8.5, 20% v/v PEG 500 MME 10 % w/v PEG 20000
0.1 M Buffer System 3 8.5 30 % v/v Precipitant Mix 1
|
Resolution 1.67 Å R-free 0.194 |
| 7Q5F Crystal structure of F2F-2020216-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. Deposited 2021-11-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 90X (S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide × 2 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 2 NO3 NITRATE ION × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.09M Sodium nitrate 0.09 Sodium phosphate dibasic 0.09M Ammonium sulfate, 0.1M Hepes/MOPS pH 7.5, 20% v/v PEG 500 MME 10 % w/v PEG 20000
|
Resolution 1.72 Å R-free 0.196 |
| 7QBB Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 18 Deposited 2021-11-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 V1B 7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.75；293 K；100 nL protein (8.3 mg/mL, 50 mM Tris pH 8.0, 300 mM NaCl), 50 nL seeds, 450 nL reservoir (200 mM HEPES pH 7.75, 5% DMSO, 12.5% PEG4K).
Soaking: 200 mM HEPES pH 7.75, 6.25 mM compound, 5% DMSO, 10% PEG300, 20% PEG4K, RT, 2 h.
|
Resolution 2.00 Å R-free 0.258 |
| 7QG7 SARS-CoV-2 macrodomain Nsp3b bound to the remdesivir nucleoside GS-441524 Deposited 2021-12-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1194（170 aa）
|
Not recorded | U08 (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；289.15 K；0.1 M Bis-Tris Propane/HCl pH 7.0, 2.2 M DL-Malic Acid pH 7.0, EG as cryoprotectant
|
Resolution 1.72 Å R-free 0.226 |
| 7QG7 SARS-CoV-2 macrodomain Nsp3b bound to the remdesivir nucleoside GS-441524 Deposited 2021-12-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1194（170 aa）
|
Not recorded | U08 (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；289.15 K；0.1 M Bis-Tris Propane/HCl pH 7.0, 2.2 M DL-Malic Acid pH 7.0, EG as cryoprotectant
|
Resolution 1.72 Å R-free 0.226 |
| 7QGI Crystal structure of SARS-CoV-2 NSP14 in the absence of NSP10 Deposited 2021-12-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.65 Å R-free 0.221 |
| 7QIF Crystal structure of SARS-CoV-2 NSP14 in complex with 7MeGpppG. Deposited 2021-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
5932–6452（521 aa）
|
Not recorded | GTG 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；1.26M sodium phosphate monobasic, 0.14M potassium phosphate dibasic
|
Resolution 2.53 Å R-free 0.246 |
| 7QKA Crystal structure of SARS-CoV-2 Main Protease in complex with covalently bound GC376 Deposited 2021-12-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 UED N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；291 K；Co-crystallization with the compound was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 1.80 Å R-free 0.207 |
| 7QT5 Room temperature In-situ SARS-CoV-2 MPRO with bound Z31792168 Deposited 2022-01-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3568（305 aa）
|
Not recorded | GWS 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；11% (v/v) PEG 4K, 5% (v/v) DMSO, 0.1 M MES pH 6.5
|
Resolution 2.26 Å R-free 0.231 |
| 7QT6 Room temperature In-situ SARS-CoV-2 MPRO with bound Z1367324110 Deposited 2022-01-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3568（305 aa）
|
Not recorded | RZJ 1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；298 K；11% (v/v) PEG 4K, 5% (v/v) DMSO, 0.1 M MES pH 6.5
|
Resolution 2.11 Å R-free 0.222 |
| 7QT7 Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011520 Deposited 2022-01-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3568（305 aa）
|
Not recorded | UHV N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；298 K；11% (v/v) PEG 4K, 5% (v/v) DMSO, 0.1 M MES pH 6.5
|
Resolution 2.25 Å R-free 0.216 |
| 7QT8 Room temperature In-situ SARS-CoV-2 MPRO with bound ABT-957 Deposited 2022-01-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | R8H (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；11% (v/v) PEG 4K, 5% (v/v) DMSO, 0.1 M MES pH 6.5
|
Resolution 2.01 Å R-free 0.236 |
| 7R1T Crystal structure of SARS-CoV-2 nsp10/nsp16 in complex with the SS148 inhibitor Deposited 2022-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4263–4384（122 aa）
|
Not recorded | 6NR (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid × 1 PO4 PHOSPHATE ION × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；10% w/v PEG 20,000, 20% v/v PEG MME 550;
0.03 M sodium nitrate, 0.03 M disodium hydrogen phosphate, 0.03 M ammonium sulfate;
0.1 M MES/imidazole pH 6.5
|
Resolution 2.70 Å R-free 0.247 |
| 7R1U Crystal structure of SARS-CoV-2 nsp10/nsp16 in complex with the WZ16 inhibitor Deposited 2022-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4263–4384（122 aa）
|
Not recorded | 4IK (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid × 1 GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；8% w/v PEG 8,000;
0.2 M NaCl;
0.1 M MES pH 6
|
Resolution 2.50 Å R-free 0.252 |
| 7R2V Structure of nsp14 from SARS-CoV-2 in complex with SAH Deposited 2022-02-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5926–6449（524 aa）
|
Mutation：D90A, E92A | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 PEG DI(HYDROXYETHYL)ETHER × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 ZN ZINC ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；278 K；PEG/Imidazole
|
Resolution 2.53 Å R-free 0.254 |
| 7R2V Structure of nsp14 from SARS-CoV-2 in complex with SAH Deposited 2022-02-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5926–6449（524 aa）
|
Mutation：D90A, E92A | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 PEG DI(HYDROXYETHYL)ETHER × 3 ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；278 K；PEG/Imidazole
|
Resolution 2.53 Å R-free 0.254 |
| 7R7H Peptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors Deposited 2021-06-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 4IT N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；0.2 M Ammonium chloride 0.1 M HEPES 7.0 20 % w/v PEG 6000
|
Resolution 2.15 Å R-free 0.259 |
| 7RB0 Cryo-EM structure of SARS-CoV-2 NSP15 NendoU at pH 7.5 Deposited 2021-07-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；Hepes pH 7.5, 200 mM NaCl
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.98 Å |
| 7RB2 Cryo-EM structure of SARS-CoV-2 NSP15 NendoU in BIS-Tris pH 6.0 Deposited 2021-07-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 6；100 mM BIS-Tris 6.0, 200 mM NaCl
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.27 Å |
| 7RBZ X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-017-20 Deposited 2021-07-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 4IJ 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；278 K；2.67 mM DTT, 0.33% MPD, 16.7 mM MES pH 6.0, 26.7 mM KCl, 5% PEG-10,000, 16.7 mM HEPES pH 7.5, 0.67% DMSO and 200 uM inhibitor
|
Resolution 1.65 Å R-free 0.189 |
| 7RC0 X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20 Deposited 2021-07-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 4I9 5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；2.67 mM DTT, 0.33% MPD, 16.7 mM MES pH 6.0, 26.7 mM KCl, 5% PEG-10,000, 16.7 mM HEPES pH 7.5, 0.67% DMSO and 200 uM inhibitor
|
Resolution 1.65 Å R-free 0.174 |
| 7RDX SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC - open class Deposited 2021-07-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
|
Not recorded | ZN ZINC ION × 8 MG MAGNESIUM ION × 3 ADP ADENOSINE-5'-DIPHOSPHATE × 3 1N7 CHAPSO × 3 AF3 ALUMINUM FLUORIDE × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.10 Å |
| 7RDY SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC - engaged class Deposited 2021-07-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Chain F
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 8 MG MAGNESIUM ION × 3 ADP ADENOSINE-5'-DIPHOSPHATE × 3 1N7 CHAPSO × 3 AF3 ALUMINUM FLUORIDE × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.10 Å |
| 7RDZ SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC - apo class Deposited 2021-07-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
|
Not recorded | ZN ZINC ION × 8 MG MAGNESIUM ION × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.60 Å |
| 7RE0 SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC - swiveled class Deposited 2021-07-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
|
Not recorded | ZN ZINC ION × 8 MG MAGNESIUM ION × 3 ADP ADENOSINE-5'-DIPHOSPHATE × 3 AF3 ALUMINUM FLUORIDE × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.50 Å |
| 7RE1 SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC (composite) Deposited 2021-07-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Chain F
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 8 MG MAGNESIUM ION × 3 ADP ADENOSINE-5'-DIPHOSPHATE × 3 1N7 CHAPSO × 3 AF3 ALUMINUM FLUORIDE × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.91 Å |
| 7RE2 SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(1)-RTC Deposited 2021-07-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 5 PDB declaration: heptameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
|
Not recorded | ZN ZINC ION × 5 MG MAGNESIUM ION × 2 ADP ADENOSINE-5'-DIPHOSPHATE × 2 1N7 CHAPSO × 3 AF3 ALUMINUM FLUORIDE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.17 Å |
| 7RE3 SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC dimer Deposited 2021-07-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 12 PDB declaration: hexadecameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain G
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain H
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain I
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain J
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain K
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain L
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
|
Not recorded | ZN ZINC ION × 16 MG MAGNESIUM ION × 6 ADP ADENOSINE-5'-DIPHOSPHATE × 6 AF3 ALUMINUM FLUORIDE × 4 1N7 CHAPSO × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.33 Å |
| 7RFR Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor Deposited 2021-07-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 4W8 (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；0.1 M MES, pH 6.0, 20.0% w/v PEG6000, 0.2 M sodium chloride
|
Resolution 1.63 Å R-free 0.228 |
| 7RFS Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor Deposited 2021-07-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；294 K；25.0% w/v PEG1500, 0.1 M MIB, pH 6.0
|
Resolution 1.91 Å R-free 0.260 |
| 7RFU Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor Deposited 2021-07-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 4YG (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；294 K；25.0% w/v PEG1500, 0.1 M MMT, pH 8.0
|
Resolution 2.50 Å R-free 0.276 |
| 7RFW Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor Deposited 2021-07-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；294 K；25.0% w/v PEG1500, 0.1 M MMT, pH 6.0
|
Resolution 1.73 Å R-free 0.227 |
| 7RLS Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68 Deposited 2021-07-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 5YN 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 2.00 Å R-free 0.201 |
| 7RM2 Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule-CSR-494190-S1 Deposited 2021-07-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 5YJ 6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 2.00 Å R-free 0.190 |
| 7RMB Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-78 Deposited 2021-07-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 5Z7 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 2.00 Å R-free 0.194 |
| 7RME Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-52 Deposited 2021-07-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 5Z3 6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 2.00 Å R-free 0.203 |
| 7RMT Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-70 Deposited 2021-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 5ZN 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 2.00 Å R-free 0.196 |
| 7RMZ Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63 Deposited 2021-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 5ZJ 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 2.10 Å R-free 0.189 |
| 7RN0 Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun9-57-3R Deposited 2021-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | GOL GLYCEROL × 4 5ZB (2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylethyl]-2-(pyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；25 % 3350, 0.2 M AmSO4, 0.1 M HEPES 7.5
|
Resolution 2.25 Å R-free 0.241 |
| 7RN1 Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun9-62-2R Deposited 2021-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | GOL GLYCEROL × 4 SO4 SULFATE ION × 2 5ZF N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG 3350, 0.2 M AmSO4, 0.1 M HEPES 7.5
|
Resolution 2.30 Å R-free 0.223 |
| 7RN4 Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69 Deposited 2021-07-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | H69 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 1.85 Å R-free 0.190 |
| 7RNH Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-45 Deposited 2021-07-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 5ZW 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 2.00 Å R-free 0.201 |
| 7RNK Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71 Deposited 2021-07-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 5ZT 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 2.10 Å R-free 0.206 |
| 7RNW SARS-CoV-2 Main Protease in complex with a cyclic peptide inhibitor Deposited 2021-07-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；22% PEG 3350, 0.1M Bis-Tris pH 6.0, 0.3M NaCl
|
Resolution 2.35 Å R-free 0.231 |
| 7RNW SARS-CoV-2 Main Protease in complex with a cyclic peptide inhibitor Deposited 2021-07-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；22% PEG 3350, 0.1M Bis-Tris pH 6.0, 0.3M NaCl
|
Resolution 2.35 Å R-free 0.231 |
| 7RQG Crystal structure of the Nsp3 Y3 domain from SARS-CoV-2 Deposited 2021-08-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2662–2763（102 aa）
Fragment：Y3 domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；1.1 sodium citrate, M, 0.1 M Hepes pH 7.5; Cryoprotectant paratone
|
Resolution 2.17 Å R-free 0.242 |
| 7RQG Crystal structure of the Nsp3 Y3 domain from SARS-CoV-2 Deposited 2021-08-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2662–2763（102 aa）
Fragment：Y3 domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；1.1 sodium citrate, M, 0.1 M Hepes pH 7.5; Cryoprotectant paratone
|
Resolution 2.17 Å R-free 0.242 |
| 7RQG Crystal structure of the Nsp3 Y3 domain from SARS-CoV-2 Deposited 2021-08-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
2662–2763（102 aa）
Fragment：Y3 domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；1.1 sodium citrate, M, 0.1 M Hepes pH 7.5; Cryoprotectant paratone
|
Resolution 2.17 Å R-free 0.242 |
| 7RQG Crystal structure of the Nsp3 Y3 domain from SARS-CoV-2 Deposited 2021-08-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
2662–2763（102 aa）
Fragment：Y3 domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；1.1 sodium citrate, M, 0.1 M Hepes pH 7.5; Cryoprotectant paratone
|
Resolution 2.17 Å R-free 0.242 |
| 7RVM Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI11 Deposited 2021-08-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 7V2 N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.95 Å R-free 0.238 |
| 7RVN Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12 Deposited 2021-08-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 7VB N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.63 Å R-free 0.212 |
| 7RVO Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI13 Deposited 2021-08-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 7VI N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.80 Å R-free 0.275 |
| 7RVP Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI14 Deposited 2021-08-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 7VQ N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.90 Å R-free 0.274 |
| 7RVQ Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI16 Deposited 2021-08-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 7VW N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 2.48 Å R-free 0.322 |
| 7RVR Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI18 Deposited 2021-08-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 7W5 N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 2.46 Å R-free 0.323 |
| 7RVS Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 Deposited 2021-08-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 81L N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.227 |
| 7RVT Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI20 Deposited 2021-08-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 7XK N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 2.10 Å R-free 0.308 |
| 7RVU Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI21 Deposited 2021-08-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 7XT N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 2.50 Å R-free 0.329 |
| 7RVV Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI22 Deposited 2021-08-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 7Y2 N-[(benzyloxy)carbonyl]-2-methyl-L-alanyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 3.00 Å R-free 0.428 |
| 7RVW Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI23 Deposited 2021-08-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 7YB benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.217 |
| 7RVX Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI24 Deposited 2021-08-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | 7YI benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.265 |
| 7RVY Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI25 Deposited 2021-08-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 7YQ O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.268 |
| 7RVZ Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI26 Deposited 2021-08-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 7YW O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.90 Å R-free 0.220 |
| 7RW0 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI27 Deposited 2021-08-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 7YZ N-{[(3-chlorophenyl)methoxy]carbonyl}-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.253 |
| 7RW1 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI28 Deposited 2021-08-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 800 N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 2.50 Å R-free 0.316 |
| 7S3K Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530718726 Deposited 2021-09-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Z26 2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；18-20% PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 1.90 Å R-free 0.204 |
| 7S3S Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530724813 Deposited 2021-09-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 860 2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；18-20% PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 2.00 Å R-free 0.222 |
| 7S4B Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530724963 Deposited 2021-09-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 87H (2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；18-20% PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 2.00 Å R-free 0.210 |
| 7S6W Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI29 Deposited 2021-09-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | 8G9 (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 2.29 Å R-free 0.242 |
| 7S6X Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI30 Deposited 2021-09-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | I70 (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.80 Å R-free 0.207 |
| 7S6Y Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI32 Deposited 2021-09-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 8GW (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.258 |
| 7S6Z Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 Deposited 2021-09-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | I71 (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.222 |
| 7S70 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI34 Deposited 2021-09-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 8H3 (1R,2S,5S)-N-{(2S,3R)-4-(butylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 2.60 Å R-free 0.322 |
| 7S71 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI35 Deposited 2021-09-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 8H9 (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.219 |
| 7S72 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI36 Deposited 2021-09-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 8I0 (1R,2S,5S)-N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 2.50 Å R-free 0.296 |
| 7S73 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37 Deposited 2021-09-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | I69 (6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.238 |
| 7S74 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI38 Deposited 2021-09-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | I68 N-(tert-butylcarbamoyl)-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.70 Å R-free 0.272 |
| 7S75 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI42 Deposited 2021-09-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 8I7 (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(3-methylbutanoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.80 Å R-free 0.309 |
| 7S82 Cryo-EM structure of SARS-CoV-2 Main protease C145S in complex with N-terminal peptide Deposited 2021-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3259–3569（311 aa）
Fragment：UNP residues 3259-3569
Chain B
3259–3569（311 aa）
Fragment：UNP residues 3259-3569
Chain C
3259–3569（311 aa）
Fragment：UNP residues 3259-3569
Chain D
3259–3569（311 aa）
Fragment：UNP residues 3259-3569
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.8；20 mM Tris pH 7.8, 150 mM NaCl, 1 mM EDTA, 1 mM DTT
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.50 Å |
| 7SD9 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI48 Deposited 2021-09-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 8T6 N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.249 |
| 7SDA Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI49 Deposited 2021-09-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 8UI N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.244 |
| 7SDC Structure of the SARS-CoV-2 main protease in complex with inhibitor MI-09 Deposited 2021-09-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | I80 (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.300 |
| 7SET SARS-CoV-2 Main Protease (Mpro) in Complex with ML1000 Deposited 2021-10-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | I70 (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289.15 K；Sitting drops consisted of 0.25 uL A:0.25 uL B:
A) 9 mg/mL Mpro + 0.5 mM ML1000 in 50 mM Tris pH 7.3 + 2 mM DTT + 5 % DMSO
B) 0.1 M MES pH 6.5 + 15 % w/v PEG 6000 + 5% v/v 2-methyl-2,4-petanediol
cryoprotectant was 25% glycerol
|
Resolution 1.70 Å R-free 0.206 |
| 7SF1 SARS-CoV-2 Main Protease (Mpro) in Complex with ML1001 Deposited 2021-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 8ZI (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289.15 K；Sitting drops consisted of 0.16 uL A:0.16 uL B:
A) 5 mg/mL Mpro + 1.5 mM ML1001 in in 20 mM Tris pH 7.3 + 2 mM DTT + 5 % DMSO
B) 0.1 M HEPES pH 7.5 + 0.2 M L-Proline + 24 % w/v PEG 1500
|
Resolution 1.85 Å R-free 0.208 |
| 7SF3 SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006m Deposited 2021-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 90H (1R,2S,5S)-N-{(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289.15 K；Sitting drops consisted of 0.18 uL A:0.18 uL B:
A) 7 mg/mL Mpro + 1 mM ML1006m in in 20 mM Tris pH 7.3 + 2 mM DTT + 3 % DMSO
B) 0.1 M HEPES pH 7.5 + 10% w/v PEG8000
|
Resolution 1.75 Å R-free 0.195 |
| 7SFB SARS-CoV-2 Main Protease (Mpro) in Complex with ML101 Deposited 2021-10-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 90U benzyl (1R,2S,5S)-2-({(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate × 2 PGE TRIETHYLENE GLYCOL × 2 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289.15 K；Sitting drops consisted of 0.19 uL A:0.19 uL B:
A) 5.5 mg/mL Mpro + 0.5 mM ML101 in in 20 mM Tris pH 7.3 + 2 mM DTT + 5 % DMSO
B) 0.1 M di-sodium malonate + 12 % w/v PEG 3350
The cryoprotectant was 30% v/v PEG200
|
Resolution 1.90 Å R-free 0.232 |
| 7SFH SARS-CoV-2 Main Protease (Mpro) in Complex with ML102 Deposited 2021-10-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 91I (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289.15 K；Sitting drops consisted of 0.19 uL A:0.19 uL B:
A) 5.5 mg/mL Mpro + 0.5 mM ML102 in in 20 mM Tris pH 7.3 + 2 mM DTT + 5 % DMSO
B) 0.1 M Bis-Tris pH 6.5 +16 % w/v PEG 10000
Cryoprotectant was 30% v/v glycerol
|
Resolution 1.40 Å R-free 0.193 |
| 7SFI SARS-CoV-2 Main Protease (Mpro) in Complex with ML104 Deposited 2021-10-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 91Z (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[N-(2,4,6-trifluorophenyl)glycyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 CL CHLORIDE ION × 2 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289.15 K；Sitting drops consisted of 0.19 uL A:0.19 uL B:
A) 5.5 mg/mL Mpro + 0.5 mM ML104 in in 20 mM Tris pH 7.3 + 2 mM DTT + 5 % DMSO
B) 0.1 M MES pH 6 + 14 % w/v PEG 4000
Cryoprotectant was 30% v/v glycerol.
|
Resolution 1.95 Å R-free 0.239 |
| 7SGH SARS-CoV-2 Main Protease (Mpro) in Complex with ML124N Deposited 2021-10-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain C
3264–3569（306 aa）
|
Not recorded | 99W (S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289.15 K；Sitting drops consisted of 0.16 uL A:0.16 uL B:
A) 7 mg/mL Mpro + 1 mM ML124N in 20 mM Tris pH 7.3 + 2 mM DTT + 3 % DMSO
B) Morpheus HT-96 well D1: 0.1 M MES pH 6.5 + 0.12 M Alcohols + 30 % v/v Precipitant Mix 1
|
Resolution 1.85 Å R-free 0.232 |
| 7SGH SARS-CoV-2 Main Protease (Mpro) in Complex with ML124N Deposited 2021-10-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | 99W (S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289.15 K；Sitting drops consisted of 0.16 uL A:0.16 uL B:
A) 7 mg/mL Mpro + 1 mM ML124N in 20 mM Tris pH 7.3 + 2 mM DTT + 3 % DMSO
B) Morpheus HT-96 well D1: 0.1 M MES pH 6.5 + 0.12 M Alcohols + 30 % v/v Precipitant Mix 1
|
Resolution 1.85 Å R-free 0.232 |
| 7SH7 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI87 Deposited 2021-10-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 9GI benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.297 |
| 7SH8 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI88 Deposited 2021-10-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GJ3 benzyl [(2S,3R)-1-{[(2S)-1-(2-acetyl-2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}hydrazinyl)-3-cyclohexyl-1-oxopropan-2-yl]amino}-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.80 Å R-free 0.272 |
| 7SH9 Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI86 Deposited 2021-10-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 9HA benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.263 |
| 7SHB Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI79 Deposited 2021-10-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | I64 benzyl [(2S)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-4-methyl-1-oxopentan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]carbamate (non-preferred name) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.309 |
| 7SI9 Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with PF-07321332 Deposited 2021-10-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；18% PEG3350, 0.1 M Bis-Tris pH 6.5, compound soaked into apo-protease crystals
|
Resolution 2.00 Å R-free 0.207 |
| 7T2T SARS-CoV2 Mpro native form Deposited 2021-12-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；30% PEG 3350, 0.1 M Bis-tris propane pH 7.0
|
Resolution 1.45 Å R-free 0.200 |
| 7T2U SARS-CoV2 3C-Like protease complexed with Nemo peptide Deposited 2021-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
3263–3569（307 aa）
Chain B
3263–3569（307 aa）
|
Mutation：C145S Mutation：C145S | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；20% PEG3350, 0.1M Bis-Tris (pH 6.5)
|
Resolution 2.10 Å R-free 0.300 |
| 7T2U SARS-CoV2 3C-Like protease complexed with Nemo peptide Deposited 2021-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
3263–3569（307 aa）
Chain D
3263–3569（307 aa）
|
Mutation：C145S Mutation：C145S | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；20% PEG3350, 0.1M Bis-Tris (pH 6.5)
|
Resolution 2.10 Å R-free 0.300 |
| 7T2V SARS CoV2 Mpro C145S mutant Deposited 2021-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3263–3569（307 aa）
Chain B
3263–3569（307 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；0.1MMESpH6.5,20%v/vPEGSmear High
|
Resolution 2.47 Å R-free 0.237 |
| 7T2V SARS CoV2 Mpro C145S mutant Deposited 2021-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3263–3569（307 aa）
Chain D
3263–3569（307 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；0.1MMESpH6.5,20%v/vPEGSmear High
|
Resolution 2.47 Å R-free 0.237 |
| 7T42 Structure of SARS-CoV-2 3CL protease in complex with inhibitor 2c Deposited 2021-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | FIK (1S,2S)-2-[(N-{[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 FIW (1R,2S)-1-hydroxy-2-{[N-({[2-(2-methylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；25% (w/v) PEG 1500, 100 mM PCTP
|
Resolution 1.60 Å R-free 0.212 |
| 7T43 Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c Deposited 2021-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | FN2 (1S,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 FP8 (1R,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4；293 K；25% (w/v) PEG 1500, 100 mM PCTP
|
Resolution 1.70 Å R-free 0.213 |
| 7T44 Structure of SARS-CoV-2 3CL protease in complex with inhibitor 4c Deposited 2021-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | ESS (1R,2S)-2-[(N-{[(2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 ET6 (1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；17% (w/v) PEG 10000, 100 mM Bis-Tris, 100 mM ammonium acetate
|
Resolution 1.45 Å R-free 0.226 |
| 7T45 Structure of SARS-CoV-2 3CL protease in complex with inhibitor 7c Deposited 2021-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | EW9 (1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% (w/v) PEG 3350, 200 mM sodium fluoride
|
Resolution 1.65 Å R-free 0.221 |
| 7T46 Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8c Deposited 2021-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | F8C (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 F5L (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；25 % (w/v) PEG 3350, 100 mM Bis-Tris, 200 mM NaCl
|
Resolution 1.45 Å R-free 0.193 |
| 7T48 Structure of SARS-CoV-2 3CL protease in complex with inhibitor 9c Deposited 2021-12-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | CL CHLORIDE ION × 2 FHS (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid × 2 FEY (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；20% (w/v) PEG 3350, 100 mM Hepes, 200 mM lithium sulfate
|
Resolution 1.90 Å R-free 0.242 |
| 7T49 Structure of SARS-CoV-2 3CL protease in complex with inhibitor 10c Deposited 2021-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | FV5 (1R,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 FVE (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；25 % (w/v) PEG 1500, 100 MMT
|
Resolution 1.75 Å R-free 0.241 |
| 7T4A Structure of SARS-CoV-2 3CL protease in complex with inhibitor 11c Deposited 2021-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | EQS (1S,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 EO6 (1R,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PO4 PHOSPHATE ION × 1 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20 % (w/v) PEG 3350, 20 mM sodium/postassium phosphate
|
Resolution 1.80 Å R-free 0.225 |
| 7T4B Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c Deposited 2021-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | FWI (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid × 2 FZI (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；25% (w/v) PEG 3350, 100 mM Bis-Tris, 200 mM sodium chloride
|
Resolution 1.60 Å R-free 0.216 |
| 7T70 Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 4/5 Deposited 2021-12-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | GOL GLYCEROL × 18 DMS DIMETHYL SULFOXIDE × 14 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 2.35 Å R-free 0.220 |
| 7T8M Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 5/6 Deposited 2021-12-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：C145A Mutation：C145A | GOL GLYCEROL × 9 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.60 Å R-free 0.197 |
| 7T8R Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 7/8 Deposited 2021-12-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Mutation：C145A | EDO 1,2-ETHANEDIOL × 12 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.74 Å R-free 0.228 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain J
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain K
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain L
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 13 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain M
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 14 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain N
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 15 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain O
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 16 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain P
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain G
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain H
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9W Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2 Deposited 2021-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain I
2048–2152（105 aa）
Fragment：BSM (Betacoronavirus-Specific Marker) domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；40% tacsimate, 0.5 M MES pH 6
|
Resolution 2.20 Å R-free 0.316 |
| 7T9Y Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 8/9 Deposited 2021-12-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：C145A Mutation：C145A | GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 2.18 Å R-free 0.236 |
| 7TA4 Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 9/10 Deposited 2021-12-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：C145A Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.78 Å R-free 0.216 |
| 7TA7 Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 10/11 Deposited 2021-12-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：C145A Mutation：C145A | GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 2.28 Å R-free 0.255 |
| 7TB2 Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 12/13 Deposited 2021-12-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.80 Å R-free 0.218 |
| 7TBT Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 13/14 Deposited 2021-12-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 2.45 Å R-free 0.266 |
| 7TC4 Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 15/16 Deposited 2021-12-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：C145A Mutation：C145A | GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.94 Å R-free 0.227 |
| 7TDU Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 Deposited 2022-01-03 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | I1W (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide × 2 |
Experimental method not declared
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.6；287 K；20% PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution not provided |
| 7TE0 Structure of the SARS-CoV-2 main protease in complex with inhibitor PF-07321332 Deposited 2022-01-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0
|
Resolution 2.00 Å R-free 0.248 |
| 7TEH Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 Deposited 2022-01-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | I1Z (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 1.80 Å R-free 0.186 |
| 7TEK SARS-CoV-2 3CLPro in complex with N-(4-(1H-pyrazol-4-yl)phenyl)-N-(3-chlorobenzyl)-2-(pyridin-3-yl)acetamide Deposited 2022-01-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | I2D N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289.15 K；0.2 M Lithium sulfate monohydrate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3350
|
Resolution 2.20 Å R-free 0.274 |
| 7TEL SARS-CoV-2 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-N-(3-chloro-5-fluorobenzyl)-2-(isoquinolin-4-yl)acetamide Deposited 2022-01-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | I2N N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289.15 K；0.2 M Lithium sulfate monohydrate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3350
|
Resolution 2.40 Å R-free 0.260 |
| 7TFR Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2 Deposited 2022-01-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | NB2 (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.6；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 1.80 Å R-free 0.181 |
| 7TGR Structure of SARS-CoV-2 main protease in complex with GC376 Deposited 2022-01-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
|
Not recorded | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 B1S (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 4 K POTASSIUM ION × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M potassium thiocyanate, 20 % PEG 3350, and 0.1 M Bis-Tris propane buffer pH 6.5
|
Resolution 1.68 Å R-free 0.225 |
| 7THH SUD-C and Ubl2 domains of SARS CoV-2 Nsp3 protein Deposited 2022-01-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1496–1623（128 aa）
Fragment：SUD-C and Ubl2 domains, residues 1496-1623
|
Not recorded | CL CHLORIDE ION × 2 P6G HEXAETHYLENE GLYCOL × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；289 K；0.2 M ammonium iodide, 20% PEG 3350
|
Resolution 1.32 Å R-free 0.191 |
| 7THH SUD-C and Ubl2 domains of SARS CoV-2 Nsp3 protein Deposited 2022-01-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1496–1623（128 aa）
Fragment：SUD-C and Ubl2 domains, residues 1496-1623
|
Not recorded | P6G HEXAETHYLENE GLYCOL × 1 IOD IODIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；289 K；0.2 M ammonium iodide, 20% PEG 3350
|
Resolution 1.32 Å R-free 0.191 |
| 7THH SUD-C and Ubl2 domains of SARS CoV-2 Nsp3 protein Deposited 2022-01-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1496–1623（128 aa）
Fragment：SUD-C and Ubl2 domains, residues 1496-1623
|
Not recorded | P6G HEXAETHYLENE GLYCOL × 1 IOD IODIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；289 K；0.2 M ammonium iodide, 20% PEG 3350
|
Resolution 1.32 Å R-free 0.191 |
| 7THH SUD-C and Ubl2 domains of SARS CoV-2 Nsp3 protein Deposited 2022-01-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1496–1623（128 aa）
Fragment：SUD-C and Ubl2 domains, residues 1496-1623
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；289 K；0.2 M ammonium iodide, 20% PEG 3350
|
Resolution 1.32 Å R-free 0.191 |
| 7THH SUD-C and Ubl2 domains of SARS CoV-2 Nsp3 protein Deposited 2022-01-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1496–1623（128 aa）
Fragment：SUD-C and Ubl2 domains, residues 1496-1623
|
Not recorded | CL CHLORIDE ION × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；289 K；0.2 M ammonium iodide, 20% PEG 3350
|
Resolution 1.32 Å R-free 0.191 |
| 7THH SUD-C and Ubl2 domains of SARS CoV-2 Nsp3 protein Deposited 2022-01-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1496–1623（128 aa）
Fragment：SUD-C and Ubl2 domains, residues 1496-1623
|
Not recorded | CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；289 K；0.2 M ammonium iodide, 20% PEG 3350
|
Resolution 1.32 Å R-free 0.191 |
| 7THM SARS-CoV-2 nsp12/7/8 complex with a native N-terminus nsp9 Deposited 2022-01-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
Chain G
4141–4253（113 aa）
|
Not recorded | ZN ZINC ION × 2 MN MANGANESE (II) ION × 1 POP PYROPHOSPHATE 2- × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.18 Å |
| 7TI9 Crystal structure of the ubiquitin-like domain 1 (Ubl1) of Nsp3 from SARS-CoV-2, form 2 Deposited 2022-01-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
818–929（112 aa）
Fragment：ubiquitin-like domain 1 (Ubl1)
|
Not recorded | GOL GLYCEROL × 4 CL CHLORIDE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；1.6 M ammonium sulfate, 2% hexanediol, 0.1M Hepes pH 7.5, 1.25% 1-Butyl-3-methylimidazolium dicyanamide
|
Resolution 2.73 Å R-free 0.249 |
| 7TJ2 SARS-CoV-2 endoribonuclease Nsp15 bound to dsRNA Deposited 2022-01-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Mutation：H235A Mutation：H235A Mutation：H235A Mutation：H235A Mutation：H235A Mutation：H235A | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.20 Å |
| 7TQ2 Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 1c Deposited 2022-01-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | ISG N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；8% (w/v) PEG 8000, 100 mM sodium citrate
|
Resolution 2.30 Å R-free 0.263 |
| 7TQ3 Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 5c Deposited 2022-01-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | IS5 N~2~-({[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20% (w/v) PEG 6000, 100 mM Hepes, 200 mM lithium chloride
|
Resolution 2.00 Å R-free 0.247 |
| 7TQ4 Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 6c Deposited 2022-01-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | IRZ N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；25 % (w/v) PEG 1500, 100 MMT
|
Resolution 2.45 Å R-free 0.296 |
| 7TQ5 Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 10d Deposited 2022-01-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | IRW (1S,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 ITX (1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 CL CHLORIDE ION × 1 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；20 % (w/v) PEG 3350, 100 Bis-Tris propane, 200 mM potassium thiocyanate
|
Resolution 1.65 Å R-free 0.217 |
| 7TQ6 Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 13d Deposited 2022-01-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | IT3 (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid × 2 ITG (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；20 % (w/v) PEG 5000 MME, 100 Bis-Tris
|
Resolution 1.55 Å R-free 0.216 |
| 7TQV SARS-CoV-2 endoribonuclease Nsp15 bound to dsRNA Deposited 2022-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Mutation：H235A Mutation：H235A Mutation：H235A Mutation：H235A Mutation：H235A Mutation：H235A | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.43 Å |
| 7TW7 Structure of nsp14 N7-MethylTransferase domain fused with TELSAM bound to SAM Deposited 2022-02-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
6225–6452（228 aa）
|
Mutation：A4R, E67V, A77K | ZN ZINC ION × 1 SAM S-ADENOSYLMETHIONINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293.15 K；11-17% Reagent Alcohol, 0.1-0.3M Lithium Sulfate, and 0.1M Sodium Citrate pH 5.5
|
Resolution 1.62 Å R-free 0.218 |
| 7TW8 Structure of nsp14 N7-MethylTransferase domain fused with TELSAM bound to SAH Deposited 2022-02-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
6225–6452（228 aa）
|
Mutation：A4R, E67V, A77K | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293.15 K；11-17% Reagent Alcohol, 0.1-0.3M Lithium Sulfate and 0.1M Sodium Citrate pH 5.5
|
Resolution 1.55 Å R-free 0.206 |
| 7TW9 Structure of nsp14 N7-MethylTransferase domain fused with TELSAM bound to Sinefungin Deposited 2022-02-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
6225–6452（228 aa）
|
Mutation：A4R, E67V, A77K | SFG SINEFUNGIN × 1 ZN ZINC ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1 EOH ETHANOL × 1 MOH METHANOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293.15 K；11-17% Reagent Alcohol, 0.1-0.3M Lithium Sulfate, and 0.1M Sodium Citrate pH 5.5
|
Resolution 1.41 Å R-free 0.232 |
| 7TWF Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 73 kGy) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain (UNP residues 1025-1191)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, pH 9.5, 32% PEG3000
|
Resolution 1.10 Å R-free 0.135 |
| 7TWF Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 73 kGy) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain (UNP residues 1025-1191)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, pH 9.5, 32% PEG3000
|
Resolution 1.10 Å R-free 0.135 |
| 7TWG Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 153 kGy) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain (UNP residues 1025-1191)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, pH 9.5, 32% PEG 3000
|
Resolution 1.10 Å R-free 0.126 |
| 7TWG Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 153 kGy) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain (UNP residues 1025-1191)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, pH 9.5, 32% PEG 3000
|
Resolution 1.10 Å R-free 0.126 |
| 7TWH Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 290 kGy) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain (UNP residues 1025-1191)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, pH 9.5, 32% PEG3000
|
Resolution 1.10 Å R-free 0.115 |
| 7TWH Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 290 kGy) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain (UNP residues 1025-1191)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, pH 9.5, 32% PEG3000
|
Resolution 1.10 Å R-free 0.115 |
| 7TWI Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 539 kGy) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain (UNP residues 1025-1191)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, pH 9.5, 32% PEG3000
|
Resolution 1.10 Å R-free 0.113 |
| 7TWI Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 539 kGy) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain (UNP residues 1025-1191)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, pH 9.5, 32% PEG3000
|
Resolution 1.10 Å R-free 0.113 |
| 7TWJ Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 4 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | CIT CITRIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.109 |
| 7TWJ Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 4 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | CIT CITRIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.109 |
| 7TWN Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 5 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | CIT CITRIC ACID × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.114 |
| 7TWN Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 5 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | CIT CITRIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.114 |
| 7TWO Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 6 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | CIT CITRIC ACID × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.119 |
| 7TWO Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 6 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.119 |
| 7TWP Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 7 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.124 |
| 7TWP Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 7 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.124 |
| 7TWQ Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 9 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.126 |
| 7TWQ Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 9 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.126 |
| 7TWR Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 8 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.121 |
| 7TWR Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 8 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.121 |
| 7TWS Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 10 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 32% PEG 3000
|
Resolution 0.90 Å R-free 0.127 |
| 7TWS Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 10 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 32% PEG 3000
|
Resolution 0.90 Å R-free 0.127 |
| 7TWT Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 4 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.120 |
| 7TWT Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 4 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.120 |
| 7TWV Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 5 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 CIT CITRIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.107 |
| 7TWV Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 5 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | CIT CITRIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.107 |
| 7TWW Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 6 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 CIT CITRIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.107 |
| 7TWW Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 6 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.107 |
| 7TWX Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 7 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.109 |
| 7TWX Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 7 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.109 |
| 7TWY Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 8 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.107 |
| 7TWY Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 8 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.107 |
| 7TX0 Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 9 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.84 Å R-free 0.111 |
| 7TX0 Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 9 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.84 Å R-free 0.111 |
| 7TX1 Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 10 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.108 |
| 7TX1 Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 10 (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.108 |
| 7TX3 Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 |
Experimental method not declared
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 34% PEG 3000
|
Resolution not provided |
| 7TX3 Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
Experimental method not declared
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；293 K；100 mM CHES pH 9.5, 34% PEG 3000
|
Resolution not provided |
| 7TX4 Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P21 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
Experimental method not declared
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；100 mM MES pH 6.5, 28% PEG 4000
|
Resolution not provided |
| 7TX5 Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at 293 K (C2 crystal form) Deposited 2022-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 |
Experimental method not declared
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；100 mM MES pH 6.5, 25% PEG 4000
|
Resolution not provided |
| 7U92 SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006a Deposited 2022-03-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | M0C (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；289.15 K；Sitting drops consisted of 0.2 uL A:0.2 uL B: A) 5.2 mg/mL + 0.9 mM ML1006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO, B) MES pH 6.5, 8 % PEG20000
|
Resolution 1.80 Å R-free 0.207 |
| 7UKK Room-temperature X-ray structure of SARS-CoV-2 main protease in complex with GC-376 Deposited 2022-04-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 7.0
|
Resolution 2.00 Å R-free 0.181 |
| 7ULT Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer Apo-Form. Deposited 2022-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | NA SODIUM ION × 4 FMT FORMIC ACID × 7 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；Protein: 5.3 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 5% Glycerol; Screen: ComPAS (F10), 0.4M Potassium/Sodium tartrate.
|
Resolution 1.90 Å R-free 0.188 |
| 7ULT Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer Apo-Form. Deposited 2022-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
6799–7096（298 aa）
Chain D
4254–4392（139 aa）
|
Not recorded | NA SODIUM ION × 4 FMT FORMIC ACID × 10 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；Protein: 5.3 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 5% Glycerol; Screen: ComPAS (F10), 0.4M Potassium/Sodium tartrate.
|
Resolution 1.90 Å R-free 0.188 |
| 7UO4 SARS-CoV-2 replication-transcription complex bound to Remdesivir triphosphate, in a pre-catalytic state Deposited 2022-04-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | NWX [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.38 Å |
| 7UO7 SARS-CoV-2 replication-transcription complex bound to ATP, in a pre-catalytic state Deposited 2022-04-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.09 Å |
| 7UO9 SARS-CoV-2 replication-transcription complex bound to UTP, in a pre-catalytic state Deposited 2022-04-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 1 UTP URIDINE 5'-TRIPHOSPHATE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.13 Å |
| 7UOB SARS-CoV-2 replication-transcription complex bound to GTP, in a pre-catalytic state Deposited 2022-04-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 3 GTP GUANOSINE-5'-TRIPHOSPHATE × 2 L2B 3'-DEOXYURIDINE-5'-MONOPHOSPHATE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.68 Å |
| 7UOE SARS-CoV-2 replication-transcription complex bound to CTP, in a pre-catalytic state Deposited 2022-04-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 2 CTP CYTIDINE-5'-TRIPHOSPHATE × 1 L2B 3'-DEOXYURIDINE-5'-MONOPHOSPHATE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.67 Å |
| 7UR9 SARS-Cov2 Main protease in complex with inhibitor CDD-1845 Deposited 2022-04-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | O5F (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 M Sodium chloride, 20%(w/v) PEG 3350
|
Resolution 2.16 Å R-free 0.200 |
| 7URB Sars-Cov2 Main Protease in complex with CDD-1733 Deposited 2022-04-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
3264–3569（306 aa）
|
Not recorded | O5O (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M Sodium HEPES pH 7.5, 15% (w/v) PEG 20000
|
Resolution 2.14 Å R-free 0.254 |
| 7US4 Sars-Cov2 Main Protease in complex with CDD-1819 Deposited 2022-04-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | O69 (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M MES pH 6.5, 15% (w/v) PEG 20000
|
Resolution 2.07 Å R-free 0.235 |
| 7UU6 Crystal structure of the SARS-CoV-2 main protease in its apo-form Deposited 2022-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.1 M Bis-tris, pH6.5, 16% w/v PEG10k
|
Resolution 1.85 Å R-free 0.252 |
| 7UU7 Crystal structure of the SARS-CoV-2 main protease in its apo-form Deposited 2022-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.1 M Bis-tris, pH6.5, 16% w/v PEG10k
|
Resolution 2.49 Å R-free 0.245 |
| 7UU8 Crystal structure of the SARS-CoV-2 main protease in its apo-form Deposited 2022-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.1 M Bis-tris, pH6.5, 16% w/v PEG10k
|
Resolution 2.50 Å R-free 0.257 |
| 7UU9 Crystal structure of the SARS-CoV-2 main protease in its apo-form Deposited 2022-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.1 M Bis-tris, pH6.5, 16% w/v PEG10k
|
Resolution 2.47 Å R-free 0.253 |
| 7UUA Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 Deposited 2022-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NOL N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.1 M Bis-tris, pH6.5, 16% w/v PEG10k
|
Resolution 1.85 Å R-free 0.273 |
| 7UUB Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12 Deposited 2022-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 7VB N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.1 M Bis-tris, pH6.5, 16% w/v PEG10k
|
Resolution 1.63 Å R-free 0.230 |
| 7UUC Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 Deposited 2022-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 81L N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.1 M Bis-tris, pH6.5, 16% w/v PEG10k
|
Resolution 1.60 Å R-free 0.229 |
| 7UUD Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 Deposited 2022-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | I71 (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.1 M Bis-tris, pH6.5, 16% w/v PEG10k
|
Resolution 1.85 Å R-free 0.237 |
| 7UUE Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI85 Deposited 2022-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | I65 benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.1 M Bis-tris, pH6.5, 16% w/v PEG10k
|
Resolution 1.85 Å R-free 0.232 |
| 7UUG SARS-CoV-2 Main Protease S144A (Mpro S144A) in Complex with ML1006a Deposited 2022-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：S144A | M0C (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；289.15 K；Sitting drops consisted of 0.19 uL A:0.19 uL B:
A) 5.1 mg/mL Mpro S144A + 0.9 mM ML1006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO
B) 0.1 M MES pH 6.5, 10% PEG20000
|
Resolution 2.00 Å R-free 0.240 |
| 7UUP SARS-CoV-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (PF-07321332) Deposited 2022-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：S144A | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；289.15 K；Sitting drops consisted of 0.19 uL A:0.19 uL B:
A) 5.1 mg/mL Mpro S144A + 0.9 mM ML1001 in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO
B) 0.1 M MES pH 6.5, 10% PEG20000
|
Resolution 2.00 Å R-free 0.237 |
| 7VAH The crystal structure of COVID-19 main protease in H41A mutation Deposited 2021-08-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：H41A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；293 K；2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml
|
Resolution 1.49 Å R-free 0.217 |
| 7VVP Crystal structure of SARS-Cov-2 main protease in complex with PF07304814 Deposited 2021-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3561（296 aa）
Chain B
3266–3561（296 aa）
|
Not recorded | 80I [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M HEPES 7.5, 20% PEG 10000
|
Resolution 1.97 Å R-free 0.242 |
| 7WHC Crystal structure of SARS-CoV-2 3CLpro catalytic domain Deposited 2021-12-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3459（196 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；296 K；10% PEG 20000, 0.1M HEPES pH 7.0, 0.2M Calcium Chloride
|
Resolution 2.27 Å R-free 0.264 |
| 7WHC Crystal structure of SARS-CoV-2 3CLpro catalytic domain Deposited 2021-12-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
3264–3459（196 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；296 K；10% PEG 20000, 0.1M HEPES pH 7.0, 0.2M Calcium Chloride
|
Resolution 2.27 Å R-free 0.264 |
| 7WHC Crystal structure of SARS-CoV-2 3CLpro catalytic domain Deposited 2021-12-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
3264–3459（196 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；296 K；10% PEG 20000, 0.1M HEPES pH 7.0, 0.2M Calcium Chloride
|
Resolution 2.27 Å R-free 0.264 |
| 7WHC Crystal structure of SARS-CoV-2 3CLpro catalytic domain Deposited 2021-12-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
3264–3459（196 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；296 K；10% PEG 20000, 0.1M HEPES pH 7.0, 0.2M Calcium Chloride
|
Resolution 2.27 Å R-free 0.264 |
| 7WOH SARS-CoV-2 3CLpro Deposited 2022-01-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3566（303 aa）
Chain B
3264–3566（303 aa）
|
Not recorded | 5IW (2S)-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；290 K；100 mM MES (pH 6.0), 3% DMSO, 1 mM DTT, 6% polyethylene glycol (PEG) 6000
|
Resolution 1.72 Å R-free 0.216 |
| 7WQ8 Crystal structure of SARS-CoV-2 main protease in complex with Z-DEVD-FMK Deposited 2022-01-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.15 M DL-Malic acid pH 7.0, 20% w/v PEG3350
|
Resolution 2.20 Å R-free 0.222 |
| 7WQ9 Crystal structure of SARS-CoV-2 main protease in complex with Z-IETD-FMK Deposited 2022-01-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M MES monohydrate pH 6.0, 20% w/v Polyethylene glycol monomethyl ether 2,000
|
Resolution 2.05 Å R-free 0.246 |
| 7WQA SARS-CoV-2 main protease in complex with Z-VAD-FMK Deposited 2022-01-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Bis Tris propane 8.5, 0.2 M sodium fluoride, 20 % w/v PEG 3350
|
Resolution 1.80 Å R-free 0.208 |
| 7WQK wild-type SARS-CoV-2 main protease in complex with MG-132 Deposited 2022-01-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | MG MAGNESIUM ION × 2 ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris pH 8.5, 0.2 M sodium chloride, 25% w/v PEG3,350
|
Resolution 2.15 Å R-free 0.289 |
| 7Z2K Crystal structure of SARS-CoV-2 Main Protease in orthorhombic space group p212121 Deposited 2022-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 DMS DIMETHYL SULFOXIDE × 3 MLI MALONATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 1500 25%, MIB pH 7.5 0.1 M, 5% DMSO
|
Resolution 1.65 Å R-free 0.214 |
| 7Z3U Crystal structure of SARS-CoV-2 Main Protease after incubation with Sulfo-Calpeptin Deposited 2022-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 3 NA SODIUM ION × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；Co-crystallization with the compound was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days. Crystals were manually harvested and flash cooled in liquid nitrogen for subsequent X-ray diffraction data collection.
|
Resolution 1.72 Å R-free 0.235 |
| 7Z59 SARS-CoV-2 main protease (Mpro) covalently modified with a penicillin derivative Deposited 2022-03-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | IFO (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid × 2 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；SARS-CoV-2 Mpro was thawed and diluted to 6 mg/mL (using 20 mM HEPES, pH 7.5, 50 mM NaCl). Beta-Lactam 20e was added to the protein solution to a final concentration of 10 mM; the mixture was incubated for 2 h at ambient temperature prior to dispensing plates. The drop composition was 0.15 uL protein ligand solution, 0.3 uL 11 percent v/v PEG 4000, 0.1 M MES, pH 6.5, and 0.05 ,microL Mpro crystal seed stock. The Mpro crystal seed stock was prepared by crushing Mpro crystals with a pipette tip, suspending them in 30% PEG 4000, 5%v/v DMSO, 0.1 M MES pH 6.5, and vortexing for 60 s with approximately 10 glass beads (1.0 mm diameter, BioSpec products). As reservoir solution was used: 11%v/v PEG 4K, 5%v/v DMSO, 0.1 M MES, pH 6.5. Crystals were grown using the sitting drop vapor diffusion method at 20 degree C and appeared within 24 h, reaching full size within 36 h. Crystals were looped after one week.
|
Resolution 2.00 Å R-free 0.252 |
| 7ZB6 Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant C44S at 2.12 A resolution Deposited 2022-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain C
3264–3569（306 aa）
|
Mutation：C44S Mutation：C44S | DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, DMSO, Sodium citrate, MES
|
Resolution 2.12 Å R-free 0.298 |
| 7ZB7 Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant Y54F at 1.63 A resolution Deposited 2022-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：Y54F | DMS DIMETHYL SULFOXIDE × 8 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, DMSO, Sodium citrate, MES
|
Resolution 1.63 Å R-free 0.213 |
| 7ZB8 Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant K61A at 2.48 A resolution Deposited 2022-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain C
3264–3569（306 aa）
|
Mutation：K61A Mutation：K61A | DMS DIMETHYL SULFOXIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, DMSO, Sodium citrate, MES
|
Resolution 2.48 Å R-free 0.332 |
| 7ZQV Structure of the SARS-CoV-2 main protease in complex with AG7404 Deposited 2022-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | XNV ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；Sodium chloride, HEPES pH 7 and PEG 3350
|
Resolution 2.26 Å R-free 0.241 |
| 7ZV5 Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 4 Deposited 2022-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2 M Sodium nitrate, 0.1 M Bis-Tris propane pH 7.5 20 % (w/v) PEG 3350
|
Resolution 2.00 Å R-free 0.240 |
| 7ZV7 Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 57 Deposited 2022-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.05 M Ammonium sulfate, 0.1 M Sodium Citrate, 15 % (w/v) PEG8000
|
Resolution 1.34 Å R-free 0.220 |
| 7ZV8 Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 58 Deposited 2022-05-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 OCA OCTANOIC ACID (CAPRYLIC ACID) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M MES pH 6.5, 12 %(w/v) PEG 20000
|
Resolution 1.94 Å R-free 0.231 |
| 8A23 Crystal structure of SARS-CoV-2 nsp10/nsp16 methyltransferase in complex with TO383 Deposited 2022-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4263–4384（122 aa）
|
Not recorded | KW6 (2R,3R,4S,5R)-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol × 1 GOL GLYCEROL × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2 M ammonium sulfate,
0.1 M sodium acetate pH 5.5,
10 % w/v PEG 2000 MME
|
Resolution 2.80 Å R-free 0.256 |
| 8A4Q crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro. Deposited 2022-06-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | V9R ~{tert}-butyl ~{N}-[1-[(2~{R})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate × 2 DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；PEG8000
|
Resolution 1.75 Å R-free 0.219 |
| 8A4T crystal structures of diastereomer (S,S,S)-13b (13b-K) in complex with the SARS-CoV-2 Mpro Deposited 2022-06-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3568（305 aa）
|
Not recorded | O6K ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；PEG8000
|
Resolution 2.50 Å R-free 0.289 |
| 8A4T crystal structures of diastereomer (S,S,S)-13b (13b-K) in complex with the SARS-CoV-2 Mpro Deposited 2022-06-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
3264–3568（305 aa）
|
Not recorded | O6K ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；PEG8000
|
Resolution 2.50 Å R-free 0.289 |
| 8A4Y SARS-CoV-2 non-structural protein-1 (nsp1) in complex with N-(2,3-dihydro-1H-inden-5-yl)acetamide Deposited 2022-06-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–126（117 aa）
|
Not recorded | QO6 N-(2,3-dihydro-1H-inden-5-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；Commercial screen Index 44 (0.1 M HEPES pH 7.5, 25% w/v PEG3350) was chosen for SARS-CoV-2 nsp1 (residues 10 to 126) crystallisation in large quantities using hanging drop method. Frozen stocks of SARS-CoV-2 nsp1 (residues 10 to 126) were thawed on ice and centrifuged in a Thermo Scientific Pico 17 Microcentrifuge, 24-Pl Rotor at 4 degrees, 20000 rpm for 10 min to remove aggregates before the determination of the protein concentration. Subsequently, the protein stock was diluted to 20 mg/mL with precrystallisation buffer (10 mM HEPES and 300 mM NaCl). 400 uL of Index condition 44 was added into each reservoir well. Five protein drops were set on each cover slip by mixing 1 uL of protein solution with 1 uL of the reservoir. The 24-well Linbro plates were incubated at 18 degrees.
|
Resolution 1.10 Å R-free 0.166 |
| 8A55 Structure of N-terminal SARS-CoV-2 nonstructural protein 1 (nsp1) at atomic resolution Deposited 2022-06-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–126（117 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；Commercial screen Index 44 (0.1 M HEPES pH 7.5, 25% w/v PEG3350) was chosen for SARS-CoV-2 nsp1 (residues 10 to 126) crystallisation in large quantities using hanging drop method. Frozen stocks of SARS-CoV-2 nsp1 (residues 10 to 126) were thawed on ice and centrifuged in a Thermo Scientific Pico 17 Microcentrifuge, 24-Pl Rotor at 4 degrees, 20000 rpm for 10 min to remove aggregates before the determination of the protein concentration. Subsequently, the protein stock was diluted to 20 mg/mL with precrystallisation buffer (10 mM HEPES and 300 mM NaCl). 400 uL of Index condition 44 was added into each reservoir well. Five protein drops were set on each cover slip by mixing 1 uL of protein solution with 1 uL of the reservoir. The 24-well Linbro plates were incubated at 18 degrees.
|
Resolution 0.99 Å R-free 0.173 |
| 8ACD Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GA-17S Deposited 2022-07-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3569（306 aa）
|
Not recorded | LQ6 (2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293.15 K；0.1 M PCTP buffer pH 6.0 (PCTP represents a mixture of sodium propionate, sodium cacodylate trihydrate, and bis-Tris propane) and 25% PEG1500
|
Resolution 1.39 Å R-free 0.184 |
| 8ACL Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GC-14 Deposited 2022-07-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3569（306 aa）
|
Not recorded | LQL (2~{S})-1-(3,4-dichlorophenyl)-4-pyridin-3-ylcarbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293.15 K；0.1 M PCTP buffer pH 6.0 (PCTP represents a mixture of sodium propionate, sodium cacodylate trihydrate, and bis-Tris propane) and 25% PEG1500
|
Resolution 1.40 Å R-free 0.172 |
| 8AEB SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide Deposited 2022-07-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 35J N-(pyridin-3-ylmethyl)thioformamide × 2 NA SODIUM ION × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2M NaFormate, 21% PEG 3350, 10% Glycerol, 8% DMSO
|
Resolution 1.83 Å R-free 0.234 |
| 8AIU Mpro of SARS COV-2 in complex with the MG-97 inhibitor Deposited 2022-07-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain AAA
3264–3568（305 aa）
Chain BBB
3264–3568（305 aa）
|
Not recorded | M9X tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M Bis Tris Propane pH 6.50, 2M Sodium formate, 20% w/vPEG 3350, 10% v/vEthylene glycol
|
Resolution 2.00 Å R-free 0.206 |
| 8AIV Mpro of SARS COV-2 in complex with the MG-100 inhibitor Deposited 2022-07-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain AAA
3264–3569（306 aa）
Chain BBB
3264–3569（306 aa）
|
Not recorded | MFL tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.02 M sodium/potassium phosphate, 0.1 M Bis Tris propane pH6.5, 20 % w/v PEG 3350
|
Resolution 2.60 Å R-free 0.252 |
| 8AIZ Mpro of SARS-CoV-2 in complex with the RK-68 inhibitor Deposited 2022-07-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
3264–3569（306 aa）
|
Not recorded | MIJ (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.002 M zinc chloride, 0.1 M Tris 8.0, 20 % w/v PEG 6000
|
Resolution 1.99 Å R-free 0.224 |
| 8AJ0 Mpro of SARS COV-2 in complex with the RK-90 inhibitor Deposited 2022-07-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain AAA
3264–3565（302 aa）
Chain BBB
3264–3565（302 aa）
|
Not recorded | MJ0 (2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide × 2 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1MMES pH 6, 0.2MSodium chloride, 20% w/vPEG 6000, 10% v/vEthylene glycol
|
Resolution 2.52 Å R-free 0.266 |
| 8AOU Solution NMR structure of full-length Nsp1 from SARS-CoV-2. Deposited 2022-08-08 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–180（180 aa）
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；298 K；Ionic strength (raw mmCIF value) 560；Pressure 1
NMR sample composition
600 uM [U-13C; U-15N] Nsp1, 50 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 2 mM EDTA, 0.01 % w/v sodium azide, 10 % v/v [U-2H] D2O, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
500 uM [U-10% 13C; U-100% 15N] Nsp1, 50 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 2 mM EDTA, 0.01 % w/v sodium azide, 10 % v/v [U-2H] D2O, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
500 uM [U-10% 13C; U-100% 15N] Nsp1, 50 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 2 mM EDTA, 0.01 % w/w sodium azide, 10 % v/v [U-2H] D2O, 12 mg/mL Pf1 phage, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 8AYS SARS-CoV-2 non-structural protein-1 (nsp1) in complex with 4-(2-aminothiazol-4-yl)phenol Deposited 2022-09-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
10–126（117 aa）
|
Not recorded | 92G 4-(2-amino-1,3-thiazol-4-yl)phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；Commercial screen Index 44 (0.1 M HEPES pH 7.5, 25% w/v PEG3350) was chosen for SARS-CoV-2 nsp1 (residues 10 to 126) crystallisation in large quantities using hanging drop method. Frozen stocks of SARS-CoV-2 nsp1 (residues 10 to 126) were thawed on ice and centrifuged in a Thermo Scientific Pico 17 Microcentrifuge, 24-Pl Rotor at 4 degrees, 20000 rpm for 10 min to remove aggregates before the determination of the protein concentration. Subsequently, the protein stock was diluted to 20 mg/mL with precrystallisation buffer (10 mM HEPES and 300 mM NaCl). 400 uL of Index condition 44 was added into each reservoir well. Five protein drops were set on each cover slip by mixing 1 uL of protein solution with 1 uL of the reservoir. The 24-well Linbro plates were incubated at 18 degrees.
|
Resolution 1.37 Å R-free 0.150 |
| 8AZ8 SARS-CoV-2 non-structural protein-1 (nsp1) in complex with 2-(benzylamino)ethan-1-ol Deposited 2022-09-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
10–126（117 aa）
|
Not recorded | OEI 2-[(phenylmethyl)amino]ethanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；Commercial screen Index 44 (0.1 M HEPES pH 7.5, 25% w/v PEG3350) was chosen for SARS-CoV-2 nsp1 (residues 10 to 126) crystallisation in large quantities using hanging drop method. Frozen stocks of SARS-CoV-2 nsp1 (residues 10 to 126) were thawed on ice and centrifuged in a Thermo Scientific Pico 17 Microcentrifuge, 24-Pl Rotor at 4 degrees, 20000 rpm for 10 min to remove aggregates before the determination of the protein concentration. Subsequently, the protein stock was diluted to 20 mg/mL with precrystallisation buffer (10 mM HEPES and 300 mM NaCl). 400 uL of Index condition 44 was added into each reservoir well. Five protein drops were set on each cover slip by mixing 1 uL of protein solution with 1 uL of the reservoir. The 24-well Linbro plates were incubated at 18 degrees.
|
Resolution 1.18 Å R-free 0.207 |
| 8B2T SARS-CoV-2 Main Protease (Mpro) in complex with nirmatrelvir alkyne Deposited 2022-09-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | OW1 Nirmatrelvir (reacted form) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；11% (v/v) PEG 4K, 5% (v/v) DMSO, 0.1 M MES pH 6.5
|
Resolution 1.89 Å R-free 0.223 |
| 8B56 Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 Deposited 2022-09-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3569（306 aa）
|
Not recorded | OZI (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293.15 K；0.1 M PCTP BUFFER PH 6.0 (PCTP REPRESENTS A MIXTURE OF SODIUM PROPIONATE, SODIUM CACODYLATE TRIHYDRATE, AND BIS-TRIS PROPANE) AND 25% PEG1500
|
Resolution 1.82 Å R-free 0.231 |
| 8B56 Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 Deposited 2022-09-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
3264–3569（306 aa）
|
Not recorded | OZI (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide × 1 CL CHLORIDE ION × 2 BR BROMIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293.15 K；0.1 M PCTP BUFFER PH 6.0 (PCTP REPRESENTS A MIXTURE OF SODIUM PROPIONATE, SODIUM CACODYLATE TRIHYDRATE, AND BIS-TRIS PROPANE) AND 25% PEG1500
|
Resolution 1.82 Å R-free 0.231 |
| 8BFO Structure of the apo form of Mpro from SARS-CoV-2 Deposited 2022-10-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；0.1 M sodium HEPES at pH 7.0 containing 22% PEG 4000 and 3% DMSO
|
Resolution 1.99 Å R-free 0.286 |
| 8BFQ Structure of the apo form of Mpro from SARS-CoV-2 Deposited 2022-10-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；0.1 M sodium HEPES at pH 7.0 containing 22% PEG 4000 and 3% DMSO
|
Resolution 1.86 Å R-free 0.253 |
| 8BGA Structure of Mpro in complex with FGA146 Deposited 2022-10-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | QQL 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；0.1 M Bis-TRIS at pH 6.5 containing 18% PEG 3350
|
Resolution 1.98 Å R-free 0.237 |
| 8BGD Structure of Mpro from SARS-CoV-2 in complex with FGA147 Deposited 2022-10-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | QH0 (phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-nitro-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；0.1 M TRIS-HCl at pH 8.5 containing 20% PEG 2000 MME and 10 mM NiCl2
|
Resolution 1.62 Å R-free 0.244 |
| 8BS1 Room-temperature structure of SARS-CoV-2 Main protease at atmospheric pressure Deposited 2022-11-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl was equilibrated against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 2.05 Å R-free 0.199 |
| 8BS2 Room-temperature structure of SARS-CoV-2 Main protease at 104 MPa helium gas pressure in a sapphire capillary Deposited 2022-11-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl was equilibrated against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days.
|
Resolution 2.35 Å R-free 0.219 |
| 8BSD SARS-CoV-2 nsp10-16 methyltransferase in complex with tubercidin Deposited 2022-11-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 31 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 TBN '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL × 1 CL CHLORIDE ION × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.95 Å R-free 0.207 |
| 8BWU Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the SS148 inhibitor Deposited 2022-12-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
6225–6452（228 aa）
|
Not recorded | 6NR (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；100 mM bicine/Trizma pH 8.5;
10% w/v PEG 20.000, 20% v/v PEG MME 550;
20 mM D-glucose, 20 mM D-mannose, 20 mM D-galactose, 20 mM L-fucose, 20 mM D-xylose, 20 mM N-acetyl-D-glucosamine
|
Resolution 2.36 Å R-free 0.264 |
| 8BZN SARS-CoV-2 non-structural protein 10 (nsp10) variant T102I Deposited 2022-12-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
4262–4384（123 aa）
|
Not recorded | ZN ZINC ION × 2 CL CHLORIDE ION × 3 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.1 M Bis-Tris, pH 5.5 - 6.5, 1.8 - 2.4 M NaCl
|
Resolution 2.19 Å R-free 0.235 |
| 8BZV SARS-CoV-2 nsp10-16 methyltransferase in complex with adenosine Deposited 2022-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | ADN ADENOSINE × 1 EDO 1,2-ETHANEDIOL × 39 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 CL CHLORIDE ION × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293.15 K；800 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.80 Å R-free 0.200 |
| 8C19 SARS-CoV-2 NSP3 macrodomain in complex with 1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine Deposited 2022-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 T6B [5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM CHES pH 9.5, 30% PEG3000
|
Resolution 1.95 Å R-free 0.226 |
| 8C19 SARS-CoV-2 NSP3 macrodomain in complex with 1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine Deposited 2022-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM CHES pH 9.5, 30% PEG3000
|
Resolution 1.95 Å R-free 0.226 |
| 8C1A SARS-CoV-2 NSP3 macrodomain in complex with aztreonam Deposited 2022-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | T6O aztreonam × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM CHES pH 9.5, 30% PEG3000
|
Resolution 1.90 Å R-free 0.214 |
| 8C1A SARS-CoV-2 NSP3 macrodomain in complex with aztreonam Deposited 2022-12-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM CHES pH 9.5, 30% PEG3000
|
Resolution 1.90 Å R-free 0.214 |
| 8C5M SARS-CoV-2 nsp10-16 methyltransferase in complex with MTA Deposited 2023-01-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 33 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 MTA 5'-DEOXY-5'-METHYLTHIOADENOSINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；900 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.90 Å R-free 0.211 |
| 8CDC Native 3CLpro from SARS-CoV-2 at 1.54 A Deposited 2023-01-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；20-60 mM ammonium acetate buffer at pH 7.0 and 20-30 % PEG4000 as a precipitant
|
Resolution 1.54 Å R-free 0.239 |
| 8CMF Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 nsp3 epitope (orf1ab)1350-1364 Deposited 2023-02-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
1350–1364（15 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 SIN SUCCINIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；291 K；0.1 M SPG pH 4.6, 25 % PEG1500
|
Resolution 2.20 Å R-free 0.240 |
| 8CMF Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 nsp3 epitope (orf1ab)1350-1364 Deposited 2023-02-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain F
1350–1364（15 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 SIN SUCCINIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；291 K；0.1 M SPG pH 4.6, 25 % PEG1500
|
Resolution 2.20 Å R-free 0.240 |
| 8CMG Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 nsp14 peptide (orf1ab)6420-6434 Deposited 2023-02-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
6420–6434（15 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 16 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.1 M sodium cacodylate pH 6.5, 25 % PEG8000, 0.2 M ammonium sulphate
|
Resolution 1.64 Å R-free 0.227 |
| 8CRF Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 5E11 refined against anomalous diffraction data Deposited 2023-03-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–126（117 aa）
|
Not recorded | NT9 ~{N}-methyl-1-(4-thiophen-2-ylphenyl)methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3,350
|
Resolution 1.15 Å R-free 0.245 |
| 8CRK Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2 refined against anomalous diffraction data Deposited 2023-03-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
10–126（117 aa）
|
Not recorded | OG3 (1~{R})-1-(4-chlorophenyl)ethanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25%w/v Polyethylene glycol 3,350
|
Resolution 1.10 Å R-free 0.192 |
| 8CRM Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11C6 refined against anomalous diffraction data Deposited 2023-03-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–126（117 aa）
|
Not recorded | OF6 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{N}-methyl-methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3,350
|
Resolution 1.42 Å R-free 0.203 |
| 8CYU Crystal structure of SARS-CoV-2 Mpro with compound C5 Deposited 2022-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | P5X N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol
|
Resolution 1.80 Å R-free 0.245 |
| 8CYU Crystal structure of SARS-CoV-2 Mpro with compound C5 Deposited 2022-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | P5X N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol
|
Resolution 1.80 Å R-free 0.245 |
| 8CYZ Crystal structure of SARS-CoV-2 Mpro with compound C4 Deposited 2022-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain C
3264–3569（306 aa）
|
Not recorded | P6I N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol
|
Resolution 1.90 Å R-free 0.278 |
| 8CYZ Crystal structure of SARS-CoV-2 Mpro with compound C4 Deposited 2022-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | P6I N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol
|
Resolution 1.90 Å R-free 0.278 |
| 8CZ4 Crystal structure of SARS-CoV-2 Mpro with compound C3 Deposited 2022-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain C
3264–3569（306 aa）
|
Not recorded | P6R N-(4-tert-butylphenyl)-N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol
|
Resolution 2.10 Å R-free 0.244 |
| 8CZ4 Crystal structure of SARS-CoV-2 Mpro with compound C3 Deposited 2022-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | P6R N-(4-tert-butylphenyl)-N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol
|
Resolution 2.10 Å R-free 0.244 |
| 8CZ7 Crystal structure of SARS-CoV-2 Mpro with compound C2 Deposited 2022-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain C
3264–3569（306 aa）
|
Not recorded | P7L N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-(4-methoxyphenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol
|
Resolution 2.00 Å R-free 0.271 |
| 8CZ7 Crystal structure of SARS-CoV-2 Mpro with compound C2 Deposited 2022-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | P7L N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-(4-methoxyphenyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol
|
Resolution 2.00 Å R-free 0.271 |
| 8CZW Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d Deposited 2022-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | P8U [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate × 2 P8L [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；25% (w/v) PEG 1500, 100 MIB
|
Resolution 1.70 Å R-free 0.216 |
| 8CZX Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d Deposited 2022-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | PJR [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate × 2 P8C [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；25% (w/v) PEG 1500, 100 MIB
|
Resolution 1.65 Å R-free 0.220 |
| 8D34 Crystal Structure of SARS CoV-2 NSP15 Endroribonuclease H250A Deposited 2022-05-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
|
Mutation：H250A Mutation：H250A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Calcium Acetate, 0.1 M Imidazole pH 8, 10% (w/v) PEG 8000
|
Resolution 2.91 Å R-free 0.263 |
| 8D4J Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H172Y Mutant Deposited 2022-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：H172Y Mutation：H172Y | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 1.78 Å R-free 0.209 |
| 8D4K Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H172Y Mutant in Complex with Inhibitor GC376 Deposited 2022-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：H172Y | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 1.89 Å R-free 0.224 |
| 8D4L Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144A Mutant Deposited 2022-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：S144A Mutation：S144A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 1.70 Å R-free 0.213 |
| 8D4M Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144A Mutant in Complex with Inhibitor GC376 Deposited 2022-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：S144A | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 1.81 Å R-free 0.229 |
| 8D4N Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166Q Mutant Deposited 2022-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：E166Q Mutation：E166Q | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 2.70 Å R-free 0.258 |
| 8D4P Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun10-90-3-C1 Deposited 2022-06-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | QAO 2-chloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG 3350, 0.1M KNa Tartrate, 0.005 M MgCl2
|
Resolution 2.04 Å R-free 0.257 |
| 8DCZ Crystal Structure of SARS-CoV-2 Main Protease (Mpro) M165Y Mutant in Complex with Nirmatrelvir Deposited 2022-06-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：M165Y Mutation：M165Y | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.2M Sodium Chloride, 10% 1-6HexD, 20% PEG MME 2000
|
Resolution 2.38 Å R-free 0.251 |
| 8DD1 SARS-CoV-2 Main Protease (Mpro) H164N Mutant in Complex with Inhibitor GC376 Deposited 2022-06-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：H164N | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25 % PEG 3350 , 0.1M Potassium/Sodium Tartrate, 0.0005 M Magnesium Chloride
|
Resolution 2.03 Å R-free 0.250 |
| 8DD9 Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144L Mutant in Complex with Inhibitor GC376 Deposited 2022-06-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：S144L | B1S (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 2.04 Å R-free 0.228 |
| 8DDI Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166N Mutant Deposited 2022-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：E166N | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.1M Magnesium Chloride, 20% PEG 3350, 10% 1-6HexD, 0.1M HEPES pH 7.5, 0.1M Lithium Sulfate
|
Resolution 2.80 Å R-free 0.247 |
| 8DDM Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166R Mutant in Complex with Inhibitor GC376 Deposited 2022-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：E166R | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.1M Magnesium Chloride, 20% PEG 3350, 10% 1-6HexD, 0.1M HEPES pH 7.5, 0.1M Lithium Sulfate
|
Resolution 2.78 Å R-free 0.245 |
| 8DFE Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144L Mutant Deposited 2022-06-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：S144L | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 1.89 Å R-free 0.268 |
| 8DFN Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H164N Mutant Deposited 2022-06-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：H164N Mutation：H164N | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25 % PEG 3350 , 0.1M Potassium/Sodium Tartrate, 0.0005 M Magnesium Chloride
|
Resolution 2.04 Å R-free 0.251 |
| 8DGB Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Q192T Mutant in Complex with Inhibitor GC376 Deposited 2022-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：Q192T Mutation：Q192T | B1S (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 2.87 Å R-free 0.272 |
| 8DIB Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Deposited 2022-06-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | TKX 5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；0.1 M MES pH 6.5, 20% PEG 6000
|
Resolution 2.17 Å R-free 0.276 |
| 8DIC Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Deposited 2022-06-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | TNI 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；0.1 M MES pH 6.5, 20% PEG 6000
|
Resolution 2.09 Å R-free 0.282 |
| 8DID Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Deposited 2022-06-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | U0R 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；0.1 M MES pH 6.5, 20% PEG 6000
|
Resolution 1.95 Å R-free 0.294 |
| 8DIE Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Deposited 2022-06-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | U1J 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；0.1 M MES pH 6.5, 20% PEG 6000
|
Resolution 1.90 Å R-free 0.303 |
| 8DIF Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Deposited 2022-06-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | U1R 5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；0.1 M MES pH 6.5, 20% PEG 6000
|
Resolution 1.98 Å R-free 0.294 |
| 8DIG Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Deposited 2022-06-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | U26 (3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；0.1 M MES pH 6.5, 20% PEG 6000
|
Resolution 2.45 Å R-free 0.271 |
| 8DIH Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Deposited 2022-06-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | U2B (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；0.1 M MES pH 6.5, 20% PEG 6000
|
Resolution 2.12 Å R-free 0.276 |
| 8DII Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Deposited 2022-06-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | U2I (2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；0.1 M MES pH 6.5, 20% PEG 6000
|
Resolution 2.59 Å R-free 0.271 |
| 8DJJ Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Deposited 2022-06-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M Ammonium Phosphate, 0.1 M Tris, 50 % MPD
|
Resolution 2.51 Å R-free 0.280 |
| 8DK8 Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Deposited 2022-07-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M Ammonium Phosphate, 0.1 M Tris, 50 % MPD
|
Resolution 2.60 Å R-free 0.284 |
| 8DKH Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Deposited 2022-07-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：A260V | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M NaCl, 0.1 M HEPES pH 7.0, 20% PEG 6000
|
Resolution 1.95 Å R-free 0.288 |
| 8DKK Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Deposited 2022-07-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M NaCl, 0.1 M HEPES pH 7.0, 20% PEG 6000
|
Resolution 2.00 Å R-free 0.250 |
| 8DKL Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Deposited 2022-07-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：L89F Mutation：L89F | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Sodium Formate, 0.1 M Bis-Tris Propane pH 6.5, 20% PEG 3350
|
Resolution 1.90 Å R-free 0.241 |
| 8DKZ Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Deposited 2022-07-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M Ammonium Phosphate, 0.1 M Tris, 50 % MPD
|
Resolution 3.00 Å R-free 0.318 |
| 8DL9 Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z199538122 Deposited 2022-07-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | T4V 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；17-22% PEG3350, 0.1 M Bis-Tris pH 6.5, microseeding
|
Resolution 1.90 Å R-free 0.220 |
| 8DLB Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083 Deposited 2022-07-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | SRU 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；17-22% PEG3350, 0.1 M Bis-Tris pH 6.5, microseeding
|
Resolution 1.90 Å R-free 0.206 |
| 8DMD Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound ZZ4461624291 Deposited 2022-07-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | SVL 1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；17-22% PEG3350, 0.1 M Bis-Tris pH 6.5, microseeding
|
Resolution 2.00 Å R-free 0.240 |
| 8DMN Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Deposited 2022-07-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M NaCl, 0.1 M HEPES pH 7.0, 20% PEG 6000
|
Resolution 2.30 Å R-free 0.272 |
| 8DOX Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-245 Deposited 2022-07-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3565（302 aa）
Fragment：UNP residues 3264-3565
|
Not recorded | T2L (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M MES, pH 5.8, 15% PEG6000, 3% DMSO
|
Resolution 1.46 Å R-free 0.229 |
| 8DOY Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-198 Deposited 2022-07-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3564（301 aa）
Fragment：UNP residues 3264-3564
Chain B
3264–3564（301 aa）
Fragment：UNP residues 3264-3564
|
Not recorded | 1PE PENTAETHYLENE GLYCOL × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 DMS DIMETHYL SULFOXIDE × 2 PG0 2-(2-METHOXYETHOXY)ETHANOL × 1 T1X 7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M MES pH 6.0, 15% polyethyene glycol (PEG) 6000 and 3% DMSO
|
Resolution 1.59 Å R-free 0.246 |
| 8DPR Crystal structure of SARS-CoV-2 main protease in complex with inhibitor TKB-248 Deposited 2022-07-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3565（302 aa）
Fragment：UNP residues 3264-3565
|
Not recorded | T43 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide × 2 DMS DIMETHYL SULFOXIDE × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M MES, pH 5.8, 15% PEG6000, 3% DMSO
|
Resolution 2.00 Å R-free 0.247 |
| 8DQU Nanobody bound SARS-CoV-2 Nsp9 Deposited 2022-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 24 PDB declaration: 24-meric |
Chain C
4141–4253（113 aa）
Chain F
4141–4253（113 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.8M ammonium sulfate, 0.1M MES pH 6.0
|
Resolution 2.45 Å R-free 0.229 |
| 8DRR Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp4-nsp5 (C4) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3563（300 aa）
Fragment：UNP residues 3264-3563
Chain B
3264–3563（300 aa）
Fragment：UNP residues 3264-3563
|
Mutation：C145A Mutation：C145A | NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8；293 K；0.1 M Tris, 20% PEG6000, 0.3 M sodium chloride
|
Resolution 2.00 Å R-free 0.237 |
| 8DRR Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp4-nsp5 (C4) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3563（300 aa）
Fragment：UNP residues 3264-3563
|
Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8；293 K；0.1 M Tris, 20% PEG6000, 0.3 M sodium chloride
|
Resolution 2.00 Å R-free 0.237 |
| 8DRS Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp6-nsp7 (C6) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3563（300 aa）
Fragment：UNP residues 3264-3563
Chain B
3264–3563（300 aa）
Fragment：UNP residues 3264-3563
|
Mutation：C145A Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；0.1 M HEPES, 20% PEG6000, 0.2 M ammonium chloride
|
Resolution 1.80 Å R-free 0.218 |
| 8DRS Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp6-nsp7 (C6) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3563（300 aa）
Fragment：UNP residues 3264-3563
|
Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；0.1 M HEPES, 20% PEG6000, 0.2 M ammonium chloride
|
Resolution 1.80 Å R-free 0.218 |
| 8DRT Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp6-nsp7 (C6) cut site sequence (form 2) Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3563（300 aa）
Fragment：UNP residues 3264-3563
Chain B
3264–3563（300 aa）
Fragment：UNP residues 3264-3563
|
Mutation：C145A Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.3；293 K；20% PEG3350, 0.2 M ammonium chloride
|
Resolution 1.50 Å R-free 0.183 |
| 8DRU Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp7-nsp8 (C7) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3563（300 aa）
Chain A
3937–3942（6 aa）
|
Mutation：C145A Mutation：C145A | PO4 PHOSPHATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；0.1M HEPES
10% PEG 6K
|
Resolution 2.31 Å R-free 0.237 |
| 8DRU Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp7-nsp8 (C7) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
3264–3563（300 aa）
Chain B
3937–3942（6 aa）
Chain E
3264–3563（300 aa）
Chain E
3937–3942（6 aa）
|
Mutation：C145A Mutation：C145A Mutation：C145A Mutation：C145A | PO4 PHOSPHATE ION × 3 PEG DI(HYDROXYETHYL)ETHER × 3 1PE PENTAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；0.1M HEPES
10% PEG 6K
|
Resolution 2.31 Å R-free 0.237 |
| 8DRU Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp7-nsp8 (C7) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3563（300 aa）
Chain C
3937–3942（6 aa）
Chain F
3264–3563（300 aa）
Chain F
3937–3942（6 aa）
|
Mutation：C145A Mutation：C145A Mutation：C145A Mutation：C145A | PO4 PHOSPHATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；0.1M HEPES
10% PEG 6K
|
Resolution 2.31 Å R-free 0.237 |
| 8DRU Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp7-nsp8 (C7) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
3264–3563（300 aa）
Chain D
3937–3942（6 aa）
Chain G
3264–3563（300 aa）
Chain G
3937–3942（6 aa）
|
Mutation：C145A Mutation：C145A Mutation：C145A Mutation：C145A | PO4 PHOSPHATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 2 1PE PENTAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；0.1M HEPES
10% PEG 6K
|
Resolution 2.31 Å R-free 0.237 |
| 8DRV Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp8-nsp9 (C8) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3563（300 aa）
Chain A
4135–4140（6 aa）
Chain C
3264–3563（300 aa）
Chain C
4135–4140（6 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris pH 8.5, 20% PEG 3350
|
Resolution 2.40 Å R-free 0.240 |
| 8DRV Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp8-nsp9 (C8) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
3264–3563（300 aa）
Chain B
4135–4140（6 aa）
Chain D
3264–3563（300 aa）
Chain D
4135–4140（6 aa）
|
Not recorded | 1PE PENTAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris pH 8.5, 20% PEG 3350
|
Resolution 2.40 Å R-free 0.240 |
| 8DRW Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp9-nsp10 (C9) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3563（300 aa）
Chain A
4248–4253（6 aa）
Chain B
3264–3563（300 aa）
Chain B
4248–4253（6 aa）
|
Not recorded | NA SODIUM ION × 2 1PE PENTAETHYLENE GLYCOL × 3 PEG DI(HYDROXYETHYL)ETHER × 9 PO4 PHOSPHATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na/K phosphate (pH 6.2), 50% PEG200
|
Resolution 2.67 Å R-free 0.239 |
| 8DRW Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp9-nsp10 (C9) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3563（300 aa）
Chain C
4248–4253（6 aa）
Chain D
3264–3563（300 aa）
Chain D
4248–4253（6 aa）
|
Not recorded | NA SODIUM ION × 2 1PE PENTAETHYLENE GLYCOL × 5 PEG DI(HYDROXYETHYL)ETHER × 4 PO4 PHOSPHATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na/K phosphate (pH 6.2), 50% PEG200
|
Resolution 2.67 Å R-free 0.239 |
| 8DRW Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp9-nsp10 (C9) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
3264–3563（300 aa）
Chain E
4248–4253（6 aa）
Chain F
3264–3563（300 aa）
Chain F
4248–4253（6 aa）
|
Not recorded | NA SODIUM ION × 2 1PE PENTAETHYLENE GLYCOL × 3 PEG DI(HYDROXYETHYL)ETHER × 4 PO4 PHOSPHATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na/K phosphate (pH 6.2), 50% PEG200
|
Resolution 2.67 Å R-free 0.239 |
| 8DRW Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp9-nsp10 (C9) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain G
3264–3563（300 aa）
Chain G
4248–4253（6 aa）
Chain H
3264–3563（300 aa）
Chain H
4248–4253（6 aa）
|
Not recorded | NA SODIUM ION × 1 1PE PENTAETHYLENE GLYCOL × 4 PEG DI(HYDROXYETHYL)ETHER × 3 PO4 PHOSPHATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na/K phosphate (pH 6.2), 50% PEG200
|
Resolution 2.67 Å R-free 0.239 |
| 8DRW Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp9-nsp10 (C9) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain I
3264–3563（300 aa）
Chain I
4248–4253（6 aa）
Chain J
3264–3563（300 aa）
Chain J
4248–4253（6 aa）
|
Not recorded | NA SODIUM ION × 2 1PE PENTAETHYLENE GLYCOL × 3 PEG DI(HYDROXYETHYL)ETHER × 6 PO4 PHOSPHATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na/K phosphate (pH 6.2), 50% PEG200
|
Resolution 2.67 Å R-free 0.239 |
| 8DRW Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp9-nsp10 (C9) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain K
3264–3563（300 aa）
Chain K
4248–4253（6 aa）
Chain L
3264–3563（300 aa）
Chain L
4248–4253（6 aa）
|
Not recorded | NA SODIUM ION × 1 1PE PENTAETHYLENE GLYCOL × 2 PEG DI(HYDROXYETHYL)ETHER × 3 PO4 PHOSPHATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na/K phosphate (pH 6.2), 50% PEG200
|
Resolution 2.67 Å R-free 0.239 |
| 8DRW Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp9-nsp10 (C9) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain M
3264–3563（300 aa）
Chain M
4248–4253（6 aa）
Chain N
3264–3563（300 aa）
Chain N
4248–4253（6 aa）
|
Not recorded | NA SODIUM ION × 2 1PE PENTAETHYLENE GLYCOL × 2 PEG DI(HYDROXYETHYL)ETHER × 4 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na/K phosphate (pH 6.2), 50% PEG200
|
Resolution 2.67 Å R-free 0.239 |
| 8DRX Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp10-nsp11 (C10) cut site sequence (form 2) Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3563（300 aa）
Chain A
4387–4392（6 aa）
Chain B
3264–3563（300 aa）
Chain B
4387–4392（6 aa）
|
Not recorded | NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M tri-Na Citrate (pH 5.6), 35% t-Butanol
|
Resolution 1.50 Å R-free 0.192 |
| 8DRY Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp12-nsp13 (C12) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3563（300 aa）
Chain A
5319–5324（6 aa）
Chain B
3264–3563（300 aa）
Chain B
5319–5324（6 aa）
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.9M CHES (pH 9.5), 20% PEG 8K
|
Resolution 2.49 Å R-free 0.264 |
| 8DRY Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp12-nsp13 (C12) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3563（300 aa）
Chain C
5319–5324（6 aa）
Chain D
3264–3563（300 aa）
Chain D
5319–5324（6 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.9M CHES (pH 9.5), 20% PEG 8K
|
Resolution 2.49 Å R-free 0.264 |
| 8DRY Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp12-nsp13 (C12) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
3264–3563（300 aa）
Chain E
5319–5324（6 aa）
Chain F
3264–3563（300 aa）
Chain F
5319–5324（6 aa）
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.9M CHES (pH 9.5), 20% PEG 8K
|
Resolution 2.49 Å R-free 0.264 |
| 8DRY Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp12-nsp13 (C12) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain G
3264–3563（300 aa）
Chain G
5319–5324（6 aa）
Chain H
3264–3563（300 aa）
Chain H
5319–5324（6 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.9M CHES (pH 9.5), 20% PEG 8K
|
Resolution 2.49 Å R-free 0.264 |
| 8DRY Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp12-nsp13 (C12) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain I
3264–3563（300 aa）
Chain I
5319–5324（6 aa）
Chain J
3264–3563（300 aa）
Chain J
5319–5324（6 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.9M CHES (pH 9.5), 20% PEG 8K
|
Resolution 2.49 Å R-free 0.264 |
| 8DRY Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp12-nsp13 (C12) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain K
3264–3563（300 aa）
Chain K
5319–5324（6 aa）
Chain L
3264–3563（300 aa）
Chain L
5319–5324（6 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.9M CHES (pH 9.5), 20% PEG 8K
|
Resolution 2.49 Å R-free 0.264 |
| 8DRZ Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp13-nsp14 (C13) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3563（300 aa）
Chain B
3264–3563（300 aa）
|
Mutation：C145A Mutation：C145A | PEG DI(HYDROXYETHYL)ETHER × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 5 1PE PENTAETHYLENE GLYCOL × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na citrate (pH 5.6), 16% PEG 2K
|
Resolution 1.98 Å R-free 0.223 |
| 8DRZ Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp13-nsp14 (C13) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3563（300 aa）
Chain D
3264–3563（300 aa）
|
Mutation：C145A Mutation：C145A | PEG DI(HYDROXYETHYL)ETHER × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 1PE PENTAETHYLENE GLYCOL × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na citrate (pH 5.6), 16% PEG 2K
|
Resolution 1.98 Å R-free 0.223 |
| 8DRZ Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp13-nsp14 (C13) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
3264–3563（300 aa）
|
Mutation：C145A | TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na citrate (pH 5.6), 16% PEG 2K
|
Resolution 1.98 Å R-free 0.223 |
| 8DRZ Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp13-nsp14 (C13) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain F
3264–3563（300 aa）
Chain G
3264–3563（300 aa）
|
Mutation：C145A Mutation：C145A | PEG DI(HYDROXYETHYL)ETHER × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na citrate (pH 5.6), 16% PEG 2K
|
Resolution 1.98 Å R-free 0.223 |
| 8DS0 Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp14-nsp15 (C14) cut site sequence (form 2) Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3563（300 aa）
Chain B
3264–3563（300 aa）
|
Mutation：C145A Mutation：C145A | PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M MIB buffer (pH 6.0), 25% PEG 1500
|
Resolution 2.20 Å R-free 0.246 |
| 8DS1 Structure of SARS-CoV-2 Mpro in complex with nsp12-nsp13 (C12) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3563（300 aa）
Chain B
3264–3563（300 aa）
|
Not recorded | NA SODIUM ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.15M DL-Malic acid (pH 7.0), 20% PEG 3350
|
Resolution 2.19 Å R-free 0.248 |
| 8DS1 Structure of SARS-CoV-2 Mpro in complex with nsp12-nsp13 (C12) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3563（300 aa）
Chain D
3264–3563（300 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.15M DL-Malic acid (pH 7.0), 20% PEG 3350
|
Resolution 2.19 Å R-free 0.248 |
| 8DS1 Structure of SARS-CoV-2 Mpro in complex with nsp12-nsp13 (C12) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
3264–3563（300 aa）
Chain F
3264–3563（300 aa）
|
Not recorded | NA SODIUM ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.15M DL-Malic acid (pH 7.0), 20% PEG 3350
|
Resolution 2.19 Å R-free 0.248 |
| 8DS1 Structure of SARS-CoV-2 Mpro in complex with nsp12-nsp13 (C12) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain G
3264–3563（300 aa）
Chain H
3264–3563（300 aa）
|
Not recorded | NA SODIUM ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.15M DL-Malic acid (pH 7.0), 20% PEG 3350
|
Resolution 2.19 Å R-free 0.248 |
| 8DS1 Structure of SARS-CoV-2 Mpro in complex with nsp12-nsp13 (C12) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain I
3264–3563（300 aa）
Chain J
3264–3563（300 aa）
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.15M DL-Malic acid (pH 7.0), 20% PEG 3350
|
Resolution 2.19 Å R-free 0.248 |
| 8DS1 Structure of SARS-CoV-2 Mpro in complex with nsp12-nsp13 (C12) cut site sequence Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain K
3264–3563（300 aa）
Chain L
3264–3563（300 aa）
|
Not recorded | NA SODIUM ION × 2 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.15M DL-Malic acid (pH 7.0), 20% PEG 3350
|
Resolution 2.19 Å R-free 0.248 |
| 8DS2 Structure of SARS-CoV-2 Mpro in complex with the nsp13-nsp14 (C13) cut site sequence (form 2) Deposited 2022-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3563（300 aa）
Chain B
3264–3563（300 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | GOL GLYCEROL × 11 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.8M Succinic Acid (pH 7.0)
|
Resolution 1.60 Å R-free 0.187 |
| 8DSU Crystal Structure of SARS CoV-2 Mpro with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2022-07-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | GOL GLYCEROL × 2 V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.86 Å R-free 0.254 |
| 8DT9 Crystal Structure of SARS CoV-2 Mpro mutant L141R with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2022-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：L141R Mutation：L141R | DMS DIMETHYL SULFOXIDE × 2 V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 NA SODIUM ION × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 2.00 Å R-free 0.243 |
| 8DZ0 Crystal Structure of SARS-CoV-2 Main protease in complex with Ensitrelvir Deposited 2022-08-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400
|
Resolution 2.29 Å R-free 0.275 |
| 8DZ1 Crystal Structure of SARS-CoV-2 Main protease mutant M49I in complex with Ensitrelvir Deposited 2022-08-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：M49I Mutation：M49I | DMS DIMETHYL SULFOXIDE × 3 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400
|
Resolution 2.08 Å R-free 0.256 |
| 8DZ2 Crystal Structure of SARS-CoV-2 Main protease in complex with Nirmatrelvir Deposited 2022-08-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400
|
Resolution 2.13 Å R-free 0.230 |
| 8DZ6 Crystal Structure of SARS-CoV-2 Main protease mutant Q189K in complex with Nirmatrelvir Deposited 2022-08-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：Q189K Mutation：Q189K | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400
|
Resolution 2.37 Å R-free 0.296 |
| 8DZ9 Crystal Structure of SARS-CoV-2 Main protease G143S mutant in complex with Nirmatrelvir Deposited 2022-08-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：G143S Mutation：G143S | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400
|
Resolution 1.66 Å R-free 0.251 |
| 8DZ9 Crystal Structure of SARS-CoV-2 Main protease G143S mutant in complex with Nirmatrelvir Deposited 2022-08-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Mutation：G143S Mutation：G143S | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400
|
Resolution 1.66 Å R-free 0.251 |
| 8DZA Crystal Structure of SARS-CoV-2 Main protease A193T mutant in complex with Nirmatrelvir Deposited 2022-08-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：A193T Mutation：A193T | DMS DIMETHYL SULFOXIDE × 5 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400
|
Resolution 1.96 Å R-free 0.242 |
| 8DZB Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor 11 Deposited 2022-08-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | GOL GLYCEROL × 2 U6Y benzyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG 3350, 0.2 M AmSO4, 0.1 M HEPES 7.5
|
Resolution 1.85 Å R-free 0.210 |
| 8DZC Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor 17 Deposited 2022-08-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | U76 (3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；25 % 3350, 0.2 M AmSO4, 0.1 M HEPES 7.5
|
Resolution 2.20 Å R-free 0.245 |
| 8E1Y Crystal Structure of SARS-CoV-2 Main protease A193S mutant in complex with Nirmatrelvir Deposited 2022-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：A193S Mutation：A193S | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES pH 6.7, 5% DMSO, 8% PEG 4000 Cryo protected with 40% PEG 400
|
Resolution 2.48 Å R-free 0.272 |
| 8E25 Crystal Structure of SARS-CoV-2 Main Protease M49I mutant in complex with Nirmatrelvir Deposited 2022-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：M49I Mutation：M49I | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M MES pH 6.7, 5% DMSO, 8% PEG 4000 Cryo protected with 40% PEG 400
|
Resolution 1.87 Å R-free 0.240 |
| 8E26 Crystal Structure of SARS-CoV-2 Main Protease N142S mutant in complex with Nirmatrelvir Deposited 2022-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：N142S Mutation：N142S | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400
|
Resolution 1.84 Å R-free 0.265 |
| 8E4J Room-temperature X-ray structure of SARS-CoV-2 main protease H41A miniprecursor mutant Deposited 2022-08-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3258–3569（312 aa）
Chain B
3258–3569（312 aa）
|
Mutation：Q0E, H41A Mutation：Q0E, H41A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 1.90 Å R-free 0.207 |
| 8E4R Room-temperature X-ray structure of SARS-CoV-2 main protease H41A miniprecursor mutant in complex with GC373 Deposited 2022-08-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3258–3569（312 aa）
Chain B
3258–3569（312 aa）
|
Mutation：Q0E, H41A Mutation：Q0E, H41A | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 1.80 Å R-free 0.195 |
| 8E4W Crystal Structure of SARS CoV-2 Mpro mutant N142P with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2022-08-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：N142P Mutation：N142P | V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；293 K；10-20% (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 2.75 Å R-free 0.241 |
| 8E5C Crystal Structure of SARS CoV-2 Mpro mutant L50F with Nirmatrelvir captured in two conformational states Deposited 2022-08-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：L50F | DMS DIMETHYL SULFOXIDE × 2 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 NA SODIUM ION × 12 CL CHLORIDE ION × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 2.20 Å R-free 0.254 |
| 8E5X Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor Deposited 2022-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | UO9 (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid × 2 URR N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；20% (w/v) PEG 3350, 100 mM Bis-Trs Propane, 200 mM KSCN
|
Resolution 1.70 Å R-free 0.215 |
| 8E5Z Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfonyl benzene inhibitor Deposited 2022-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | WJB (1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 UQO (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；25 % (w/v) PEG 1500, 100 mM MIB
|
Resolution 1.80 Å R-free 0.253 |
| 8E61 Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorophenyl dimethyl sulfane inhibitor Deposited 2022-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | CL CHLORIDE ION × 1 VLU (1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 VM0 (1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；30% (w/v) PEG 550 MME, 100 mM Bis-Tris, 50 mM calcium chloride
|
Resolution 1.85 Å R-free 0.217 |
| 8E63 Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl sulfane inhibitor Deposited 2022-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | UV2 (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid × 2 UUR 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；25% (w/v) PEG 1500, 100 mM MIB
|
Resolution 1.75 Å R-free 0.217 |
| 8E64 Crystal structure of SARS-CoV-2 3CL protease in complex with a benzimidazole dimethyl sulfane inhibitor Deposited 2022-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | WEL (1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 WEQ (1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;molecular oxygen × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；20% (w/v) PEG 3350, 100 mM Bis-Trs Propane, 200 mM KSCN
|
Resolution 1.75 Å R-free 0.212 |
| 8E65 Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorodimethyl oxybenzene inhibitor Deposited 2022-08-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | WF5 (1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；15% (w/v) PEG 20000, 100 mM Hepes
|
Resolution 1.80 Å R-free 0.235 |
| 8E68 Crystal structure of SARS-CoV-2 3CL protease in complex with a p-fluorodimethyl oxybenzene inhibitor Deposited 2022-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | WGO N~2~-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide × 2 WGU (1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；20 % (w/v) PEG 3350, 100 mM Bis-Tris propane, 20 mM sodium/potassium phosphate
|
Resolution 1.60 Å R-free 0.217 |
| 8E69 Crystal structure of SARS-CoV-2 3CL protease in complex with a m-fluorodimethyl oxybenzene inhibitor Deposited 2022-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | WIO (1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；20 % (w/v) PEG 3350, 100 mM Bis-Tris propane, 20 mM sodium/potassium phosphate
|
Resolution 2.26 Å R-free 0.265 |
| 8E6A Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorophenylethanol based inhibitor Deposited 2022-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | CL CHLORIDE ION × 1 WIX (1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 WJ0 (1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；20% (w/v) PEG 6000, 100 mM MES, 200 mM NaCl
|
Resolution 2.05 Å R-free 0.277 |
| 8EHJ Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H172Q Mutant Deposited 2022-09-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：H172Q Mutation：H172Q | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 2.28 Å R-free 0.250 |
| 8EHK Crystal Structure of SARS-CoV-2 Main Protease (Mpro) T135I Mutant Deposited 2022-09-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：T135I | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 2.18 Å R-free 0.233 |
| 8EHL Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144M Mutant Deposited 2022-09-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：S144M | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 2.19 Å R-free 0.254 |
| 8EHM Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144F Mutant Deposited 2022-09-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：S144F Mutation：S144F | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 1.84 Å R-free 0.243 |
| 8EIR SARS-CoV-2 polyprotein substrate regulates the stepwise Mpro cleavage reaction Deposited 2022-09-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：C145A Mutation：C145A | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.49 Å |
| 8EJ7 Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Deposited 2022-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：E47K Mutation：E47K | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Potassium Thiocyanate, 0.1 M Bis-Tris Propane pH 7.5, 20% PEG 3350
|
Resolution 2.30 Å R-free 0.270 |
| 8EJ9 Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Deposited 2022-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：E47N | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Sodium Fluoride, 20% PEG 3350
|
Resolution 2.50 Å R-free 0.329 |
| 8EKE Cryo-EM structure of SARS CoV-2 Mpro WT protease Deposited 2022-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：C145A Mutation：C145A | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.36 Å |
| 8EOY Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37 Deposited 2022-10-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | WOH benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0
|
Resolution 2.28 Å R-free 0.299 |
| 8ERS PanDDA analysis -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398507 - (R,S) isomer Deposited 2022-10-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | WQO (1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.162 |
| 8ERS PanDDA analysis -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398507 - (R,S) isomer Deposited 2022-10-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；293 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.05 Å R-free 0.162 |
| 8EUA Structure of SARS-CoV2 PLpro bound to a covalent inhibitor Deposited 2022-10-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1563–1879（317 aa）
|
Not recorded | WUK methyl 4-{2-[3-(2-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}phenyl)propanoyl]hydrazinyl}-4-oxobutanoate × 1 ZN ZINC ION × 3 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；PEG 3350, CaCl2, CdCl2 and CoCl3
|
Resolution 3.10 Å R-free 0.253 |
| 8EY2 Cryo-EM structure of SARS-CoV-2 Main protease C145S in complex with N-terminal peptide Deposited 2022-10-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3259–3569（311 aa）
Fragment：UNP residues 3259-3569
Chain B
3259–3569（311 aa）
Fragment：UNP residues 3259-3569
Chain C
3259–3569（311 aa）
Fragment：UNP residues 3259-3569
Chain D
3259–3569（311 aa）
Fragment：UNP residues 3259-3569
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.8；20 mM Tris pH 7.8, 150 mM NaCl, 1 mM EDTA, 1 mM DTT
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.50 Å |
| 8EYJ Crystal Structure of uncleaved SARS-CoV-2 Main Protease C145S mutant in complex with Nirmatrelvir Deposited 2022-10-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3263–3569（307 aa）
Chain B
3263–3569（307 aa）
|
Not recorded | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES pH 6.7, 5% DMSO, 8% PEG 4000
|
Resolution 1.74 Å R-free 0.234 |
| 8EZV SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a Deposited 2022-11-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | X6O (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；Sitting drops consisted of 0.23 uL A:0.23 uL B:
A) 5.3 mg/mL Mpro + 0.9 mM ML2006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO
B) 20% v/v 2-Propanol, 0.1 M Tris pH 8.0, 5% w/v PEG 8000
|
Resolution 1.80 Å R-free 0.220 |
| 8EZZ SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a2 Deposited 2022-11-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | X70 (1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；Sitting drops consisted of 0.23 uL A:0.23 uL B:
A) 5.3 mg/mL Mpro + 0.9 mM ML2006a2 in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO
B) 0.1 M HEPES pH 7.5 4% w/v PEG 8000
|
Resolution 1.85 Å R-free 0.254 |
| 8F02 SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a4 Deposited 2022-11-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | X6T (1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；289 K；Sitting drops consisted of 0.23 uL A:0.23 uL B:
A) 5.3 mg/mL Mpro + 0.9 mM ML2006a4 in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO
B) 0.1 M BICINE pH 8.5, 8% w/v mPEG 5000
|
Resolution 2.00 Å R-free 0.255 |
| 8F2C SARS-CoV-2 Main Protease (Mpro) in Complex with ML3006a Deposited 2022-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | X9Z (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；289.15 K；Sitting drops consisted of 0.23 uL A:0.23 uL B:
A) 5.3 mg/mL Mpro + 0.9 mM ML3006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO
B) 0.1 M MES pH 6.5, 4% PEG 35000
|
Resolution 1.95 Å R-free 0.267 |
| 8F2D SARS-CoV-2 Main Protease (Mpro) in Complex with ML4006a Deposited 2022-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | XA8 (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；289.15 K；Sitting drops consisted of 0.23 uL A:0.23 uL B:
A) 5.3 mg/mL Mpro + 0.9 mM ML4006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO
B) 0.1 M HEPES pH 7.5, 6% PEG 20000
|
Resolution 1.95 Å R-free 0.252 |
| 8F2E Crystal Structure of the CoV-Y domain of SARS-CoV-2 Nonstructural Protein 3 Deposited 2022-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2478–2763（286 aa）
Fragment：CoV-Y domain
|
Not recorded | GOL GLYCEROL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；20%(w/v) PEG 3350,
0.18M Tri-Ammonium Citrate
|
Resolution 2.43 Å R-free 0.232 |
| 8F44 Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor Deposited 2022-11-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | XFF (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate × 2 XFR (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；20% (w/v) PEG 2,000 MME, 100 mM Tris, 200 mM Trimethylamine N-oxide dihydrate
|
Resolution 1.65 Å R-free 0.219 |
| 8F45 Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl dimethyl sulfane inhibitor (cyclopropyl ketoamide warhead) Deposited 2022-11-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | XF8 (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；28% (w/v) PEG 2000 MME, 100 mM Bis-Tris
|
Resolution 1.65 Å R-free 0.204 |
| 8F46 Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor (cyano warhead) Deposited 2022-11-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | XCK N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；25% (w/v) PEG 1500, 100 mM PCTP
|
Resolution 1.50 Å R-free 0.221 |
| 8F4S Crystal Structure of the SARS-CoV-2 2'-O-Methyltransferase with Compound 5a bound to the Cryptic Pocket of nsp16 Deposited 2022-11-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | NA SODIUM ION × 1 XDU 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol × 1 FMT FORMIC ACID × 5 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；Protein: 4 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 5% Glycerol;
Screen: Anions (B2), 0.1M HEPES pH 7.5, 1.25M Sodium acetate;
Soaks: Compound 5a, 24 hours;
Cryo: 4M Sodium formate
|
Resolution 2.15 Å R-free 0.191 |
| 8F4Y Crystal Structure of SARS-CoV-2 2'-O-Methyltransferase in Complex with Compound 5a covalently bound to nsp16 and nsp10 Deposited 2022-11-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | NA SODIUM ION × 2 XDU 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol × 1 XE0 4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol × 3 FMT FORMIC ACID × 10 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；Protein: 3.83 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 5% Glycerol;
Screen: Anions (B2), 0.1M HEPES pH 7.5, 1.25M Sodium acetate;
Soaks: Compound 5a, 24 hours;
Cryo: 4M Sodium formate
|
Resolution 2.13 Å R-free 0.180 |
| 8FIV Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun10541R Deposited 2022-12-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Y0I (3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；25 % 3350, 0.2 M AmSO4, 0.1 M HEPES 7.5
|
Resolution 2.51 Å R-free 0.277 |
| 8FIW Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun10221 Deposited 2022-12-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | Y0E N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide × 2 Y1E N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG 3350, 0.2 M AmSO4, 0.1 M HEPES 7.5
|
Resolution 2.54 Å R-free 0.263 |
| 8FRJ Structure of nsp14 N7-MethylTransferase domain fused with TELSAM bound to SGC0946 Deposited 2023-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
6225–6433（209 aa）
|
Mutation：A4R, E67V, A77K | ZN ZINC ION × 1 AW2 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293.15 K；11-17% Reagent Alcohol, 0.1-0.3M Lithium Sulfate and 0.1M Sodium Citrate pH 5.5
|
Resolution 1.57 Å R-free 0.204 |
| 8FRK Structure of nsp14 N7-MethylTransferase domain fused with TELSAM bound to SGC8158 Deposited 2023-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
6225–6433（209 aa）
|
Mutation：A4R,E67V,A77K | ZN ZINC ION × 1 EOH ETHANOL × 1 MJ7 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293.15 K；11-17% Reagent Alcohol, 0.1-0.3M Lithium Sulfate and 0.1M Sodium Citrate pH 5.5
|
Resolution 1.61 Å R-free 0.251 |
| 8FTC Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor Deposited 2023-01-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | Y8O (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；0.2M CH2(CO2Na)2; 20% PEG3350
|
Resolution 2.00 Å R-free 0.206 |
| 8FTL Crystal structure of the SARS-CoV-2 (COVID-19) main protease (Mpro) in complex with inhibitor Jun89-3-C1 Deposited 2023-01-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 5ZF N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 2.08 Å R-free 0.259 |
| 8FWN Crystal structure of SARS-CoV-2 papain-like protease C111S mutant Deposited 2023-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Mutation：C111S | PO4 PHOSPHATE ION × 3 GOL GLYCEROL × 4 ACT ACETATE ION × 1 ZN ZINC ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；277 K；100 mM Sodium acetate, 0.8 M Monosodium phosphate, 1.2 M Dipotassium hydrogen phosphate
|
Resolution 1.50 Å R-free 0.198 |
| 8FWO Crystal structure of SARS-CoV-2 papain-like protease Deposited 2023-01-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | GOL GLYCEROL × 2 PO4 PHOSPHATE ION × 1 ZN ZINC ION × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；277 K；100 mM Sodium acetate, 0.8 M Monosodium phosphate, 1.2 M Dipotassium hydrogen phosphate
|
Resolution 1.80 Å R-free 0.217 |
| 8FY6 SARS-CoV-2 main protease in complex with covalent inhibitor Deposited 2023-01-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | YVZ (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.15 K；0.1M MIB pH 6.5, 13%(w/v) PEG 1500, 10% (v/v) MPD
|
Resolution 2.00 Å R-free 0.222 |
| 8FY7 SARS-CoV-2 main protease in complex with covalent inhibitor Deposited 2023-01-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YFK 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291.15 K；29%(w/v) PEG 1500, 0.1M MIB pH 5.5
|
Resolution 1.94 Å R-free 0.213 |
| 8GFK Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304 Deposited 2023-03-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
|
Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；15-18% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 2.00 Å R-free 0.206 |
| 8GFN Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with BBH1 Deposited 2023-03-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Chain B
3264–3567（304 aa）
|
Mutation：C145A Mutation：C145A | ZGI (1R,2S,5S)-N-{(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；15-18% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 1.80 Å R-free 0.206 |
| 8GFO Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with GC373 Deposited 2023-03-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
|
Mutation：C145A | ZH0 N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；15-18% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 2.00 Å R-free 0.202 |
| 8GFR Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with NBH2 Deposited 2023-03-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
|
Mutation：C145A | ZGO (1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；15-18% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 2.00 Å R-free 0.202 |
| 8GFU Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with nirmatrelvir (NMV) Deposited 2023-03-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
|
Mutation：C145A | ZGW Nirmatrelvir × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；15-18% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 1.80 Å R-free 0.193 |
| 8GIA Crystal structure of SARS-CoV-2 (Covid-19) Nsp3 macrodomain in complex with TFMU-ADPr Deposited 2023-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1024–1192（169 aa）
|
Not recorded | ZJ3 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-{[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]oxy}oxolan-2-yl]methyl dihydrogen diphosphate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；100 mM Tris-HCl, pH 8, 200 mM sodium acetate, 30% PEG4000
|
Resolution 1.86 Å R-free 0.258 |
| 8GIA Crystal structure of SARS-CoV-2 (Covid-19) Nsp3 macrodomain in complex with TFMU-ADPr Deposited 2023-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | ZJ3 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-{[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]oxy}oxolan-2-yl]methyl dihydrogen diphosphate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；100 mM Tris-HCl, pH 8, 200 mM sodium acetate, 30% PEG4000
|
Resolution 1.86 Å R-free 0.258 |
| 8GW1 A mechanism for SARS-CoV-2 RNA capping and its inhibition by nucleotide analogue inhibitors Deposited 2022-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 7 PDB declaration: nonameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain G
4141–4253（113 aa）
Fragment：UNP residues 4141-4253
|
Not recorded | ZN ZINC ION × 8 MN MANGANESE (II) ION × 2 U5P URIDINE-5'-MONOPHOSPHATE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.31 Å |
| 8GW4 SARS-CoV-2 Mpro 1-302/C145A in complex with peptide 8-1 Deposited 2022-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3565（302 aa）
Fragment：UNP residues 3264-3565
Chain B
3264–3565（302 aa）
Fragment：UNP residues 3264-3565
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M ammonium chloride, 20% PEG 3350
|
Resolution 2.90 Å R-free 0.244 |
| 8GWB SARS-CoV-2 E-RTC complex with RNA-nsp9 Deposited 2022-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 7 PDB declaration: decameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain G
4141–4253（113 aa）
Fragment：UNP residues 4141-4253
|
Not recorded | ZN ZINC ION × 8 MN MANGANESE (II) ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.75 Å |
| 8GWE SARS-CoV-2 E-RTC complex with RNA-nsp9 and GMPPNP Deposited 2022-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 7 PDB declaration: decameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5917（593 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5917（593 aa）
Fragment：UNP residues 5325-5925
Chain G
4141–4253（113 aa）
Fragment：UNP residues 4141-4253
|
Not recorded | ZN ZINC ION × 8 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.66 Å |
| 8GWF A mechanism for SARS-CoV-2 RNA capping and its inhibition by nucleotide analogue inhibitors Deposited 2022-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 7 PDB declaration: nonameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain G
4141–4253（113 aa）
Fragment：UNP residues 4141-4253
|
Not recorded | ZN ZINC ION × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.39 Å |
| 8GWG SARS-CoV-2 E-RTC complex with SMP-nsp9 and GMPPNP Deposited 2022-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 7 PDB declaration: nonameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain G
4141–4253（113 aa）
Fragment：UNP residues 4141-4253
|
Not recorded | ZN ZINC ION × 8 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 6GS 2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate) × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.37 Å |
| 8GWI SARS-CoV-2 E-RTC complex with SMP-nsp9 and GTP Deposited 2022-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 7 PDB declaration: nonameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain G
4141–4253（113 aa）
|
Not recorded | ZN ZINC ION × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 1 6GS 2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate) × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.18 Å |
| 8GWJ SARS CoV-2 Mpro 1-302 C145A in complex with peptide 7 Deposited 2022-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3565（302 aa）
Fragment：UNP residues 3264-3565
Chain B
3264–3565（302 aa）
Fragment：UNP residues 3264-3565
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M ammonium chloride, 20%
|
Resolution 2.90 Å R-free 0.271 |
| 8GWK SARS-CoV-2 RNA E-RTC complex with RMP-nsp9 and GMPPNP Deposited 2022-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 7 PDB declaration: nonameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain G
4141–4253（113 aa）
Fragment：UNP residues 4141-4253
|
Not recorded | ZN ZINC ION × 8 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 F86 [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.72 Å |
| 8GWM SARS-CoV-2 E-RTC bound with MMP-nsp9 and GMPPNP Deposited 2022-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 7 PDB declaration: nonameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain G
4141–4253（113 aa）
Fragment：UNP residues 4141-4253
|
Not recorded | ZN ZINC ION × 8 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 6GS 2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate) × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.64 Å |
| 8GWN A mechanism for SARS-CoV-2 RNA capping and its inhibitor of AT-527 Deposited 2022-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 7 PDB declaration: nonameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain G
4141–4253（113 aa）
|
Not recorded | ZN ZINC ION × 8 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.38 Å |
| 8GWO A mechanism for SARS-CoV-2 RNA capping and its inhibition by nucleotide analogue inhibitors Deposited 2022-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 7 PDB declaration: nonameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain G
4141–4253（113 aa）
Fragment：UNP residues 4141-4253
|
Not recorded | ZN ZINC ION × 8 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 U5P URIDINE-5'-MONOPHOSPHATE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.80 Å |
| 8GWS SARS-CoV-2 Mpro 1-302 c145a in complex with peptide 4 Deposited 2022-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3565（302 aa）
Fragment：UNP residues 3264-3565
Chain B
3264–3565（302 aa）
Fragment：UNP residues 3264-3565
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M magnesium formate dihydrate, 20% PEG3350
|
Resolution 2.90 Å R-free 0.253 |
| 8GY6 Structure of SARS-CoV-2 RNA-dependent RNA polymerase with gossypol binding Deposited 2022-09-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | GO3 Gossypol × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution not provided |
| 8HDA Crystal structure of Ubl1 (residues 18-111) of SARS-CoV-2 Deposited 2022-11-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
836–929（94 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；15% w/v PEG 1500
|
Resolution 1.93 Å R-free 0.229 |
| 8HDA Crystal structure of Ubl1 (residues 18-111) of SARS-CoV-2 Deposited 2022-11-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
836–929（94 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；15% w/v PEG 1500
|
Resolution 1.93 Å R-free 0.229 |
| 8HEF The Crystal structure of deuterated S-217622 (Ensitrelvir) bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 Deposited 2022-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3564（301 aa）
Chain B
3264–3564（301 aa）
|
Not recorded | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；289 K；0.2 M Ammonium acetate, 15% (w/v) PEG3350
|
Resolution 1.51 Å R-free 0.170 |
| 8HQF Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with inhibitor YH-53 Deposited 2022-12-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3564（299 aa）
Chain B
3266–3564（299 aa）
|
Mutation：G15S Mutation：G15S | HUR N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.1M HEPES 7.5, 20% PEG 10000
|
Resolution 1.51 Å R-free 0.230 |
| 8INQ Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant Deposited 2023-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：G15S | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；1%(2% w/v Cytidine, 2% w/v Inosine, 2% w/v Ribavirin, 2% w/v Thymidine, 2% w/v Uridine), 0.1M(Sodium HEPES; MOPS (acid))PH7.5, 30%(40% v/v PEG 500* MME; 20 % w/v PEG 20000)
|
Resolution 1.77 Å R-free 0.221 |
| 8INT Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant Deposited 2023-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：K90R | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；0.6%(1% w/v Ampicillin sodium salt, 1% w/v Apramycin sulfate salt, 1% w/v Bacitracin, 1% w/v Dihydrostreptomycin sesquisulfate, 1% w/v Gentamicin sulfate, 1% w/v Spectinomycin dihydrochloride pentahydrate), 0.1M(Tris (base); BICINE)PH8,5, 30%(40% v/v PEG 500* MME; 20 % w/v PEG 20000)
|
Resolution 1.66 Å R-free 0.224 |
| 8INU Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor nirmatrelvir Deposited 2023-03-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；0.8%(2% w/v Lidocaine hydrochloride monohydrate, 2% w/v Procaine hydrochloride, 2% w/v Proparacaine hydrochloride, 2% w/v tetracaine hydrochloride), 0.1M(Tris (base); BICINE)PH8.5, 30%(40% v/v Glycerol; 20% w/v PEG 4000)
|
Resolution 1.69 Å R-free 0.214 |
| 8INW Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor nirmatrelvir Deposited 2023-03-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；1%(2% w/v Cytidine, 2% w/v Inosine, 2% w/v Ribavirin, 2% w/v Thymidine, 2% w/v Uridine), 0.1M(Tris (base); BICINE)PH8.5. 30%(40% v/v Glycerol; 20% w/v PEG 4000)
|
Resolution 2.40 Å R-free 0.244 |
| 8INX Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor ensitrelvir Deposited 2023-03-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；4% v/v TacsimateTM pH 4.0, 12% w/v Polyethylene glycol 3,350
|
Resolution 1.66 Å R-free 0.221 |
| 8INY Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor ensitrelvir Deposited 2023-03-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；1.2%(3% w/v CHAPS, 3% w/v CHAPSO, 3% w/v Sodium glycocholate hydrate, 3% w/v Taurocholic acid sodium salt hydrate), 0.1M(Imidazole; MES monohydrate (acid))PH6.5, 30%(40% v/v PEG 500* MME; 20 % w/v PEG 20000)
|
Resolution 1.59 Å R-free 0.215 |
| 8J32 Crystal structure of SARS-Cov-2 main protease in complex with PF00835231 Deposited 2023-04-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3564（299 aa）
Chain B
3266–3564（299 aa）
|
Not recorded | V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M HEPES 7.5, 20% PEG 10000
|
Resolution 2.21 Å R-free 0.254 |
| 8J38 Crystal structure of SARS-Cov-2 main protease P132H mutant in complex with PF00835231 Deposited 2023-04-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3564（299 aa）
Chain B
3266–3564（299 aa）
|
Mutation：P132H Mutation：P132H | V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M BICINE pH 8.5, 20% w/v Polyethylene glycol 10,000
|
Resolution 1.72 Å R-free 0.241 |
| 8J39 Crystal structure of SARS-Cov-2 main protease V186F mutant in complex with PF00835231 Deposited 2023-04-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3265–3563（299 aa）
Chain B
3265–3563（299 aa）
|
Mutation：V186F Mutation：V186F | V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2M Na2SO4, 20%PEG3350
|
Resolution 1.66 Å R-free 0.251 |
| 8JPQ SARS-CoV-2 Mpro in complex with D-5-96 Deposited 2023-06-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3565（302 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.15 M DL - Malic acid
|
Resolution 2.70 Å R-free 0.250 |
| 8JUX Crystal structure of SARS-CoV-2 Papain-like protease complexed with noncovalent inhibitor SR-01 Deposited 2023-06-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1880（317 aa）
|
Mutation：C111S | MG MAGNESIUM ION × 1 V00 ~{N}-[(3-fluorophenyl)methyl]-1-[(1~{R})-1-(3-methoxynaphthalen-1-yl)ethyl]piperidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283 K；0.05 M sodium cacodylate, pH5.5 , 0.1 M Magnesium acetate, 16% PEG6k
|
Resolution 3.20 Å R-free 0.233 |
| 8JUX Crystal structure of SARS-CoV-2 Papain-like protease complexed with noncovalent inhibitor SR-01 Deposited 2023-06-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1564–1880（317 aa）
|
Mutation：C111S | V00 ~{N}-[(3-fluorophenyl)methyl]-1-[(1~{R})-1-(3-methoxynaphthalen-1-yl)ethyl]piperidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283 K；0.05 M sodium cacodylate, pH5.5 , 0.1 M Magnesium acetate, 16% PEG6k
|
Resolution 3.20 Å R-free 0.233 |
| 8K67 Crystal structure of SARS-CoV-2 3CLpro M165V mutant Deposited 2023-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：M165V | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.1；293 K；0.2 M BICINE, pH 8.1, 20% polyethylene glycol 4,000
|
Resolution 2.20 Å R-free 0.251 |
| 8K68 Crystal structure of SARS-CoV-2 3CLpro M49K mutant Deposited 2023-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：M49K | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；0.2 M BIS-TRIS, pH 6.0, 20% w/v polyethylene glycol 4,000
|
Resolution 1.50 Å R-free 0.205 |
| 8K6A Crystal structure of SARS-CoV-2 3CLpro S301P mutant Deposited 2023-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：S301P | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；0.2 M BIS-TRIS, pH 6.6, 20% polyethylene glycol 4,000
|
Resolution 2.00 Å R-free 0.235 |
| 8K6B Crystal structure of SARS-CoV-2 3CLpro M49K/M165V mutant Deposited 2023-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：M49K,M165V | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.3；293 K；0.2 M BIS-TRIS propane, pH 7.3, 20% polyethylene glycol 4,000
|
Resolution 1.50 Å R-free 0.208 |
| 8K6C Crystal structure of SARS-CoV-2 3CLpro M49K/S301P mutant Deposited 2023-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：M49K,S301P Mutation：M49K,S301P | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.6；293 K；0.2 M LiSO4, 0.1 M BIS-TRIS, pH 6.6, 17.5% polyethylene glycol 3,350
|
Resolution 2.21 Å R-free 0.280 |
| 8K6D Crystal structure of SARS-CoV-2 3CLpro M49K/S301P mutant in complex with WU-04 Deposited 2023-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：M49K,S301P | J7R ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M sodium formate, 12% polyethylene glycol 3,350
|
Resolution 1.65 Å R-free 0.181 |
| 8OKB SARS-CoV2 NSP5 in complex with a peptidomimetic ligand Deposited 2023-03-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | VQR methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.2M Ammonium acetate, 20% PEG6000
|
Resolution 2.31 Å R-free 0.267 |
| 8OKC SARS-CoV2 NSP5 in complex with a GC-376 based peptidomimetic PROTAC Deposited 2023-03-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | VQN (phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.2M Ammonium Acetate, 20% PEG 3350
|
Resolution 2.00 Å R-free 0.249 |
| 8OKK Crystal structure of F2F-2020184-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. Deposited 2023-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 83F tert-butyl-N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate × 2 ACT ACETATE ION × 4 EDO 1,2-ETHANEDIOL × 5 FMT FORMIC ACID × 5 NA SODIUM ION × 3 CL CHLORIDE ION × 2 DMS DIMETHYL SULFOXIDE × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1M Sodium formate 0.1M Ammonium
acetate 0.1M Sodium citrate tribasic
dihydrate 0.1M Potassium sodium tartrate
tetrahydrate 0.1M Sodium oxamate, 0.1 M Hepes/Mops pH 7.5, 12.5% v/v MPD; 12.5% PEG 1000, 12.5% w/v PEG 3350
|
Resolution 1.63 Å R-free 0.178 |
| 8OKL Crystal structure of F2F-2020185-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. Deposited 2023-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 83N tert-butyl-N-[(2S)-1-[(2S,4S)-4-methoxy-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate × 2 EDO 1,2-ETHANEDIOL × 1 FMT FORMIC ACID × 2 NA SODIUM ION × 2 CL CHLORIDE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Sodium formate 0.1M Ammonium
acetate 0.1M Sodium citrate tribasic
dihydrate 0.1M Potassium sodium tartrate
tetrahydrate 0.1M Sodium oxamate, 0.1 M Hepes/Mops pH 7.5, 12.5% v/v MPD; 12.5% PEG 1000, 12.5% w/v PEG 3350
|
Resolution 1.50 Å R-free 0.189 |
| 8OKM Crystal structure of F2F-2020197-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. Deposited 2023-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 84C tert-butyl-N-[(2S)-1-[(3S,3aS,6aR)-3-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate × 2 CL CHLORIDE ION × 4 BR BROMIDE ION × 2 DMS DIMETHYL SULFOXIDE × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 EDO 1,2-ETHANEDIOL × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.09M Sodium fluoride 0.09M Sodium
bromide 0.09M Sodium iodide, 0.1M Hepes/MOPS pH 7.5, 0.1 M Hepes/Mops pH 7.5, 12.5% v/v MPD; 12.5% PEG 1000, 12.5% w/v PEG 3350
|
Resolution 1.66 Å R-free 0.187 |
| 8OKN Crystal structure of F2F-2020198-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. Deposited 2023-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 83W tert-butyl-N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate × 2 CL CHLORIDE ION × 2 NA SODIUM ION × 3 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.12M 1,6-Hexanediol 0.12M 1-Butanol 0.12M 1,2-Propanediol 0.12M 2-Propanol
0.12M 1,4-Butanediol 0.12M 1,3-Propanediol, 0.1M Tris/BICINE pH 8.5, 12.5% v/v MPD; 12.5% PEG 1000, 12.5% w/v PEG 3350
|
Resolution 1.35 Å R-free 0.174 |
| 8OSX SARS-CoV-2 nsp10-16 methyltransferase in complex with ATP Deposited 2023-04-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | ATP ADENOSINE-5'-TRIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 30 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 SAM S-ADENOSYLMETHIONINE × 1 CL CHLORIDE ION × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；900 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.83 Å R-free 0.223 |
| 8OT0 SARS-CoV-2 nsp10-16 methyltransferase in complex with MTA and glycine Deposited 2023-04-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 25 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 MTA 5'-DEOXY-5'-METHYLTHIOADENOSINE × 1 GLY GLYCINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；900 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 2.21 Å R-free 0.210 |
| 8OTO SARS-CoV-2 nsp10-16 methyltransferase in complex with AMP Deposited 2023-04-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 28 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 AMP ADENOSINE MONOPHOSPHATE × 1 ZN ZINC ION × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；900 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.80 Å R-free 0.186 |
| 8OTR SARS-CoV-2 nsp10-16 methyltransferase in complex with SAM analog BDH 33959089 Deposited 2023-04-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 28 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 SAM S-ADENOSYLMETHIONINE × 1 W08 (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(1-methylpiperidin-4-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide × 1 CL CHLORIDE ION × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；900 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.77 Å R-free 0.209 |
| 8OV1 SARS-CoV-2 nsp10-16 methyltransferase in complex with ADP Deposited 2023-04-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 31 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1 SAM S-ADENOSYLMETHIONINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293.15 K；900 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.67 Å R-free 0.188 |
| 8OV2 SARS-CoV-2 nsp10-16 methyltransferase in complex with Sangivamycin Deposited 2023-04-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 22 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 SGV SANGIVAMYCIN × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.86 Å R-free 0.198 |
| 8OV3 SARS-CoV-2 nsp10-16 methyltransferase in complex with 5-Iodotubercidin Deposited 2023-04-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 21 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 5ID (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.82 Å R-free 0.211 |
| 8OV4 SARS-CoV-2 nsp10-16 methyltransferase in complex with Toyocamycin Deposited 2023-04-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 22 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 TO1 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.93 Å R-free 0.207 |
| 8P54 Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 150 micromolar MG-132. Deposited 2023-05-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.12M 1,6-Hexanediol 0.12M 1-Butanol
0.12M 1,2-Propanediol 0.12M 2-Propanol
0.12M 1,4-Butanediol 0.12M 1,3-Propanediol, 0.1 M imidazole/MES pH 6.5, 20% v/v PEG 500 MME 10 % w/v PEG 20000
|
Resolution 1.60 Å R-free 0.186 |
| 8P55 Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar MG-132. Deposited 2023-05-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | NA SODIUM ION × 2 ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide × 1 EDO 1,2-ETHANEDIOL × 1 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.12 M Diethylene glycol 0.12M Triethylene
glycol 0.12M Tetraethylene glycol 0.12M
Pentaethylene glycol, 0.1M imidazole/MES pH 6.5, 20% v/v Ethylene glycol 10
% w/v PEG 8000
|
Resolution 1.85 Å R-free 0.201 |
| 8P56 Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 150 micromolar X77. Deposited 2023-05-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 8 CL CHLORIDE ION × 2 X77 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.12M 1,6-Hexanediol 0.12M 1-Butanol
0.12M 1,2-Propanediol 0.12M 2-Propanol
0.12M 1,4-Butanediol 0.12M 1,3-Propanediol, 0.1M Hepes/MOPS pH 7.5, 20% v/v Ethylene glycol 10 % w/v PEG 8000
|
Resolution 1.63 Å R-free 0.184 |
| 8P57 Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar X77. Deposited 2023-05-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 1 X77 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide × 1 EDO 1,2-ETHANEDIOL × 7 DMS DIMETHYL SULFOXIDE × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M DL-Glutamic acid monohydrate, 0.1M
DL-Alanine 0.1M Glycine 0.1M DL-Lysine
monohydrochloride 0.1M DL-Serine, 0.1M Hepes/MOPS pH 7.5, 20% v/v Ethylene glycol 10 % w/v PEG 8000
|
Resolution 1.60 Å R-free 0.183 |
| 8P58 Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 500 micromolar X77 enantiomer R. Deposited 2023-05-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 7 CL CHLORIDE ION × 2 X77 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.12M 1,6-Hexanediol 0.12M 1-Butanol
0.12M 1,2-Propanediol 0.12M 2-Propanol
0.12M 1,4-Butanediol 0.12M 1,3-Propanediol, 0.1 M Tris/Bicine pH 8.5, 20% v/v Ethylene glycol 10% w/v PEG 8000
|
Resolution 1.55 Å R-free 0.179 |
| 8P5A Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer R. Deposited 2023-05-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 10 CL CHLORIDE ION × 2 X77 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.12 M Diethylene glycol 0.12M Triethylene
glycol 0.12M Tetraethylene glycol 0.12M
Pentaethylene glycol, 0.1 M Tris/bicine pH 8.5, 20% v/v Ethylene glycol, 10% w/v PEG 8000
|
Resolution 1.66 Å R-free 0.189 |
| 8P5B Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 500 micromolar X77 enantiomer S. Deposited 2023-05-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Sodium formate 0.1M Ammonium
acetate 0.1M Sodium citrate tribasic
dihydrate 0.1M Potassium sodium tartrate
tetrahydrate 0.1M Sodium oxamate, 0.1M imidazole/MES pH 6.5, 12.5% v/v MPD 12.5% PEG 1000 12.5% w/v PEG 3350
|
Resolution 1.47 Å R-free 0.178 |
| 8P5C Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer S. Deposited 2023-05-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 9M5 ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide × 2 EDO 1,2-ETHANEDIOL × 1 ACT ACETATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Sodium formate 0.1M Ammonium
acetate 0.1M Sodium citrate tribasic
dihydrate 0.1M Potassium sodium tartrate
tetrahydrate 0.1M Sodium oxamate, 0.1M imidazole/MES pH 6.5, 12.5% v/v MPD 12.5% PEG 1000 12.5% w/v PEG 3350
|
Resolution 1.51 Å R-free 0.178 |
| 8P86 Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM MG-132, from an "old" crystal. Deposited 2023-05-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide × 1 EDO 1,2-ETHANEDIOL × 11 PEG DI(HYDROXYETHYL)ETHER × 3 NA SODIUM ION × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.06 M Magnesium chloride hexahydrate, 0.06 M Calcium chloride dihydrate, 0.1 M Hepes/MOPS pH 7.5, 20% v/v PEG 500 MME, 10% w/v PEG 20000
|
Resolution 1.85 Å R-free 0.197 |
| 8P87 Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM X77, from an "old" crystal. Deposited 2023-05-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | ACT ACETATE ION × 2 EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 2 X77 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Sodium formate, 0.1M Ammonium acetate, 0.1M Sodium citrate tribasic dihydrate, 0.1M Potassium sodium tartrate tetrahydrate, 0.1M Sodium oxamate, 0.1 M Hepes/MOPS pH 7.5, 20% v/v Ethylene glycol, 10 % w/v PEG 8000
|
Resolution 1.70 Å R-free 0.191 |
| 8PH4 Co-Crystal structure of the SARS-CoV2 main protease Nsp5 with an Uracil-carrying X77-like inhibitor Deposited 2023-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | MLI MALONATE ION × 1 YQN ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2,6-bis(oxidanylidene)-5~{H}-pyrimidine-5-carboxamide × 4 NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；295.15 K；23.5 % PEG 1.500, 0.2 M MIB pH 7.4, 5 % DMSO, 0.025 mM EDTA pH 7.0
|
Resolution 1.69 Å R-free 0.248 |
| 8Q71 Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67 Deposited 2023-08-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | KKO (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；289 K；0.1M MES pH6.0, 20% PEG6000, 0.2M Ammonium chloride, 0.4 M GC67
|
Resolution 2.32 Å R-free 0.290 |
| 8Q71 Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67 Deposited 2023-08-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | KKO (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；289 K；0.1M MES pH6.0, 20% PEG6000, 0.2M Ammonium chloride, 0.4 M GC67
|
Resolution 2.32 Å R-free 0.290 |
| 8QDC Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3642 (compound 1 in publication) Deposited 2023-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | XV9 (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate × 2 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.03 M sodium fluoride, 0.03 M sodium bromide, 0.03 M sodium iodide, 0.1 M HEPES and MOPS, 12 % PEG500MME, 6% PEG20000, 200 microM inhibitor, condition MORPHEUS B5
|
Resolution 1.77 Å R-free 0.239 |
| 8R7B SARS-CoV-2 NSP14 in complex with SAH and TDI-015051 Deposited 2023-11-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5926–6452（527 aa）
|
Not recorded | ZN ZINC ION × 3 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 EDO 1,2-ETHANEDIOL × 2 IMD IMIDAZOLE × 1 YDT N-[(5-fluoranyl-1-benzofuran-4-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；11% (v/v) isopropanol and 0.1 M imidazole, pH 7.0 with SAH and TDI-014988
|
Resolution 2.18 Å R-free 0.244 |
| 8R7B SARS-CoV-2 NSP14 in complex with SAH and TDI-015051 Deposited 2023-11-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5926–6452（527 aa）
|
Not recorded | ZN ZINC ION × 4 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 IMD IMIDAZOLE × 4 YDT N-[(5-fluoranyl-1-benzofuran-4-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide × 1 CL CHLORIDE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；11% (v/v) isopropanol and 0.1 M imidazole, pH 7.0 with SAH and TDI-014988
|
Resolution 2.18 Å R-free 0.244 |
| 8RF2 Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 1E7 refined against the anomalous diffraction data Deposited 2023-12-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–126（117 aa）
|
Not recorded | A1H0G 1-benzothiophen-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291.15 K；The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350.
|
Resolution 1.44 Å R-free 0.225 |
| 8RF3 Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7G3 refined against the anomalous diffraction data Deposited 2023-12-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–126（117 aa）
|
Not recorded | A1H0L 2-(1-benzothiophen-3-yl)ethanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291.15 K；The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350.
|
Resolution 1.23 Å R-free 0.220 |
| 8RF4 Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 9D4 refined against the anomalous diffraction data Deposited 2023-12-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–126（117 aa）
|
Not recorded | EQT 4-chloranyl-1~{H}-indazol-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291.15 K；The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350.
|
Resolution 1.11 Å R-free 0.212 |
| 8RF5 Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11A7 refined against the anomalous diffraction data Deposited 2023-12-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–126（117 aa）
|
Not recorded | FBB 6-fluoro-1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291.15 K；The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350.
|
Resolution 1.10 Å R-free 0.202 |
| 8RF6 Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11A7_AL5 refined against the anomalous diffraction data Deposited 2023-12-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–126（117 aa）
|
Not recorded | A1H0K 6-iodanyl-2,3-dihydro-1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291.15 K；The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350.
|
Resolution 1.08 Å R-free 0.217 |
| 8RF8 Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11A7_AL6 refined against the anomalous diffraction data Deposited 2023-12-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–126（117 aa）
|
Not recorded | A1H0M 6-bromanyl-1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291.15 K；The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350.
|
Resolution 1.12 Å R-free 0.248 |
| 8RFC Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2_AL1 refined against the anomalous diffraction data Deposited 2023-12-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–126（117 aa）
|
Not recorded | A1H0N (1~{R})-1-(4-bromophenyl)ethanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291.15 K；The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350.
|
Resolution 1.10 Å R-free 0.206 |
| 8RFD Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2_AL2 refined against the anomalous diffraction data Deposited 2023-12-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–126（117 aa）
|
Not recorded | A1H0J (1~{R})-1-(4-iodophenyl)ethanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291.15 K；The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350.
|
Resolution 1.13 Å R-free 0.201 |
| 8RFF Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 6A6 refined against the anomalous diffraction data Deposited 2023-12-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–126（117 aa）
|
Not recorded | ABV 1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291.5 K；The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350
|
Resolution 1.31 Å R-free 0.219 |
| 8RI4 Crystal structure of the SARS-CoV-2 Main Protease inhibited by (2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-(p-tolyl)methanone Deposited 2023-12-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 4MA 4-METHYLBENZOIC ACID × 2 DMS DIMETHYL SULFOXIDE × 2 GOL GLYCEROL × 4 FMT FORMIC ACID × 4 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20% PEG3350, 0.2 M Sodium Formate, 2.5 mM DMSO
|
Resolution 1.70 Å R-free 0.234 |
| 8RJV Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3778 (compound 12 in publication) Deposited 2023-12-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1H1J (phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M MES pH 6.0, 20% PEG 6000, 0.2 M ammonium chloride, 0.4 mM inhibitor
|
Resolution 1.91 Å R-free 0.275 |
| 8RJY Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3899 (compound 58 in publication) Deposited 2023-12-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1H1K ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；20% PEG 3350, 0.2 M potassium sodium tartrate
|
Resolution 1.97 Å R-free 0.287 |
| 8RJZ Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GUE-3801 (compound 80 in publication) Deposited 2023-12-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1H1I (7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one × 2 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.2 M sodium nitrate, 0.1 M Bis-Tris propane pH 6.5, 20% PEG 3350, 0.4 mM inhibitor
|
Resolution 1.70 Å R-free 0.234 |
| 8RNE HLA-E*01:03 in complex with SARS-CoV-2 Nsp13 peptide, VMPLSAPTL Deposited 2024-01-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain P
5556–5564（9 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.15 M potassium bromide, 20% w/v of PEG 2000 MME
|
Resolution 1.71 Å R-free 0.243 |
| 8RNE HLA-E*01:03 in complex with SARS-CoV-2 Nsp13 peptide, VMPLSAPTL Deposited 2024-01-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain E
5556–5564（9 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.15 M potassium bromide, 20% w/v of PEG 2000 MME
|
Resolution 1.71 Å R-free 0.243 |
| 8RNE HLA-E*01:03 in complex with SARS-CoV-2 Nsp13 peptide, VMPLSAPTL Deposited 2024-01-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain H
5556–5564（9 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.15 M potassium bromide, 20% w/v of PEG 2000 MME
|
Resolution 1.71 Å R-free 0.243 |
| 8RNF HLA-E*01:03 in complex with SARS-CoV-2 Omicron Nsp13 peptide, VIPLSAPTL Deposited 2024-01-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain P
5556–5564（9 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.15 M DL malic acid and 20% w/v of PEG3350
|
Resolution 1.87 Å R-free 0.220 |
| 8RNF HLA-E*01:03 in complex with SARS-CoV-2 Omicron Nsp13 peptide, VIPLSAPTL Deposited 2024-01-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain E
5556–5564（9 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.15 M DL malic acid and 20% w/v of PEG3350
|
Resolution 1.87 Å R-free 0.220 |
| 8RNF HLA-E*01:03 in complex with SARS-CoV-2 Omicron Nsp13 peptide, VIPLSAPTL Deposited 2024-01-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain H
5556–5564（9 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.15 M DL malic acid and 20% w/v of PEG3350
|
Resolution 1.87 Å R-free 0.220 |
| 8RV4 SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2 Deposited 2024-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1H3C 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-phenyl-benzoic acid × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M MES (pH 5.6), 5% PEG 3350, 0.24 M magnesium chloride
|
Resolution 2.35 Å R-free 0.233 |
| 8RV5 SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 1 Deposited 2024-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 MTA 5'-DEOXY-5'-METHYLTHIOADENOSINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M MES (pH 5.6), 12% PEG 3350, 0.18 M magnesium chloride
|
Resolution 2.05 Å R-free 0.214 |
| 8RV6 SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2 Deposited 2024-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1H3B 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(4-hydroxyphenyl)benzoic acid × 1 GOL GLYCEROL × 3 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M MES (pH 5.6), 12% PEG 3350, 0.1 M magnesium chloride
|
Resolution 2.25 Å R-free 0.225 |
| 8RV7 SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 4 Deposited 2024-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1H3E 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-oxidanylprop-1-ynyl)benzoic acid × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M MES (pH 5.6), 9% PEG 3350, 0.06 M magnesium chloride
|
Resolution 1.90 Å R-free 0.197 |
| 8RV8 SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 5 Deposited 2024-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1H28 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-chloranyl-benzoic acid × 1 GOL GLYCEROL × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M MES (pH 5.6), 11% PEG 3350, 0.24 M magnesium chloride
|
Resolution 1.70 Å R-free 0.196 |
| 8RV9 SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 6 Deposited 2024-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1H3A 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-chloranyl-benzoic acid × 1 GOL GLYCEROL × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M MES (pH 5.6), 5% PEG 3350, 0.24 M magnesium chloride
|
Resolution 1.90 Å R-free 0.208 |
| 8RVA SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 7 Deposited 2024-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1H3D 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]benzoic acid × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M MES (pH 5.6), 7% PEG 3350, 0.12 M magnesium chloride
|
Resolution 1.80 Å R-free 0.204 |
| 8RVB SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 8 Deposited 2024-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1H29 (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M MES (pH 5.6), 5% PEG 3350, 0.22 M magnesium chloride
|
Resolution 1.95 Å R-free 0.203 |
| 8RZC SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 11 Deposited 2024-02-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1H4D 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-imidazol-1-yl-benzoic acid × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M MES (pH 5.6), 7% PEG 3350, 0.14 M magnesium chloride
|
Resolution 2.35 Å R-free 0.210 |
| 8RZD SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 9 Deposited 2024-02-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
|
Not recorded | A1H4C 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-hydroxyphenyl)benzoic acid × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M MES (pH 5.6), 9% PEG 3350, 0.14 M magnesium chloride
|
Resolution 2.10 Å R-free 0.242 |
| 8RZE SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 10 Deposited 2024-02-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
|
Not recorded | A1H4B 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M MES (pH 5.6), 12% PEG 3350, 0.12 M magnesium chloride
|
Resolution 2.00 Å R-free 0.231 |
| 8S8W SARS-CoV-2 nsp10-16 methyltransferase in complex with Sangivamycin and m7GpppA-RNA (Cap0-RNA) Deposited 2024-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 SAM S-ADENOSYLMETHIONINE × 1 SGV SANGIVAMYCIN × 1 EDO 1,2-ETHANEDIOL × 3 ZN ZINC ION × 2 GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 2.10 Å R-free 0.224 |
| 8S8X SARS-CoV-2 nsp10-16 methyltransferase in complex with Toyocamycin and m7GpppA-RNA (Cap0-RNA) Deposited 2024-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 TO1 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 2 GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.99 Å R-free 0.223 |
| 8S9Z Mpro inhibitors of SARS-CoV-2 Deposited 2023-03-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0
|
Resolution 1.60 Å R-free 0.258 |
| 8SG6 SARS-CoV-2 Main Protease (Mpro) H163A Mutant Reduced with 20mM TCEP Deposited 2023-04-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：H163A Mutation：H163A | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；0.1M Tris, pH 8.5 and 26% (v/v) PEG Smear Broad (BCS B11); soaked with an additional 20mM TCEP for two hours
|
Resolution 2.49 Å R-free 0.240 |
| 8SH6 Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant (P43 crystal form) Deposited 2023-04-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES pH 9.5, 29% PEG 3000
|
Resolution 0.90 Å R-free 0.126 |
| 8SH6 Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant (P43 crystal form) Deposited 2023-04-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES pH 9.5, 29% PEG 3000
|
Resolution 0.90 Å R-free 0.126 |
| 8SH8 Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant in complex with ADP-ribose (P43 crystal form) Deposited 2023-04-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
|
Not recorded | AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.123 |
| 8SH8 Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant in complex with ADP-ribose (P43 crystal form) Deposited 2023-04-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES pH 9.5, 28% PEG 3000
|
Resolution 0.90 Å R-free 0.123 |
| 8SK4 Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors) Deposited 2023-04-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | I3R 2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one × 2 IMD IMIDAZOLE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；10mg/ml
Covid-19Mpro (25 mM Hepes pH 7.5, 150 mM NaCl, 1 mM EDTA) was inhibited at 10X molar excess and
incubated on ice for 1hr, solution was spun down for 10min at 10,000 rpm. Crystals were grown by
hanging-drop vapor diffusion method at 18C. by mixing 1:1, 1:2 and 2:1 ratio of protein to well solution. Crystal grew out of well solution composed of 25% w/v Peg 1500, 100 mM MIB buffer pH 7.0, from PACT
screen (Nextal Biotechnologies).
|
Resolution 2.00 Å R-free 0.236 |
| 8SKH Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors Deposited 2023-04-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1W 2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；10mg/ml Covid-19Mpro (25 mM Hepes pH 7.5, 150 mM NaCl, 1 mM EDTA) was inhibited at 10X molar excess and incubated on ice for 1hr, solution was spun down for 10min at 10,000 rpm. Crystals were grown by hanging-drop vapor diffusion method at 18C. by mixing 1:1, 1:2 and 2:1 ratio of protein to well solution. Crystal grew out of well solution composed of 25% w/v Peg 1500, 100 mM MIB buffer pH 7.0, from PACT screen (Nextal Biotechnologies).
|
Resolution 1.88 Å R-free 0.231 |
| 8SQ9 SARS-CoV-2 replication-transcription complex bound to nsp9 and UMPCPP, as a pre-catalytic NMPylation intermediate Deposited 2023-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 5 PDB declaration: heptameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
Chain G
4141–4253（113 aa）
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 4 WSB 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.90 Å |
| 8SQJ SARS-CoV-2 replication-transcription complex bound to RNA-nsp9, as a noncatalytic RNA-nsp9 binding mode Deposited 2023-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 5 PDB declaration: octameric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
Chain G
4141–4253（113 aa）
|
Not recorded | VSN 5'-O-[(R)-hydroxy(thiophosphonooxy)phosphoryl]guanosine × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.06 Å |
| 8SQK SARS-CoV-2 replication-transcription complex bound to RNA-nsp9 and GDP-betaS, as a pre-catalytic deRNAylation/mRNA capping intermediate Deposited 2023-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 5 PDB declaration: octameric |
Chain A
4393–5321（929 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
Chain G
4141–4253（113 aa）
|
Not recorded | VSN 5'-O-[(R)-hydroxy(thiophosphonooxy)phosphoryl]guanosine × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.01 Å |
| 8STY Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI60 Deposited 2023-05-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | WGE benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0
|
Resolution 1.90 Å R-free 0.250 |
| 8STZ Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37 Deposited 2023-05-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | WGI benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0
|
Resolution 1.85 Å R-free 0.229 |
| 8SXR Crystal structure of SARS-CoV-2 Mpro with C5a Deposited 2023-05-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | WZK N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol
|
Resolution 2.11 Å R-free 0.252 |
| 8T7Y Structure of SARS CoV-2 main protease in complex with Chymostatin. Deposited 2023-06-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；1.8M Ammonium sulfate, 0.1% Bis-Tris ph 6.5, 2%v/v PEG monomethyl ether 550
|
Resolution 1.78 Å R-free 0.244 |
| 8TBE Co-crystal structure of SARS-CoV-2 Mpro with Pomotrelvir Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | ZQB Pomotrelvir bound form × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；24.1% PEG 3350, 100 mM MES pH 7.5
|
Resolution 2.15 Å R-free 0.299 |
| 8TPB Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease Deposited 2023-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | JVX N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295.15 K；25% PEG 3350, 0.1M Hepes PH 7.5
|
Resolution 1.88 Å R-free 0.248 |
| 8TPC Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease Deposited 2023-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | JJC N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295.15 K；20% PEG 3350, 0.2M Sodium thiocyanate
|
Resolution 1.73 Å R-free 0.223 |
| 8TPD Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease Deposited 2023-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | JJO N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[3-(2-chloroacetamido)phenyl]furan-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295.15 K；PEG 3350, 0.2M Sodium thiocyanate
|
Resolution 1.68 Å R-free 0.226 |
| 8TPE Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease Deposited 2023-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | JK0 N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-3-hydroxypropanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295.15 K；20% PEG 6000, 200mM NaCl, 100mM Hepes/NaOH pH 7
|
Resolution 1.61 Å R-free 0.241 |
| 8TPF Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease Deposited 2023-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | JWI N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295.15 K；25% PEG 1500, 100mM PCB buffer pH 7.0
|
Resolution 1.95 Å R-free 0.247 |
| 8TPG Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease Deposited 2023-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | JKL (3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295.15 K；25% PEG 1500, 100mM MMT buffer pH 6.5
|
Resolution 1.69 Å R-free 0.214 |
| 8TPH Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease Deposited 2023-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | JKL (3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295.15 K；25% PEG 1500. 100mM MMT buffer, pH 6.5
|
Resolution 1.52 Å R-free 0.206 |
| 8TPI Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease Deposited 2023-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | JWO N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295.15 K；25% PEG 1500, 100mM PCB buffer pH 7.0
|
Resolution 1.98 Å R-free 0.234 |
| 8TQH MPI68 bound to Mpro of SARS-CoV-2 Deposited 2023-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | JX6 N~2~-[(benzyloxy)carbonyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0
|
Resolution 1.85 Å R-free 0.230 |
| 8TQJ MPI57 bound to Mpro of SARS-CoV-2 Deposited 2023-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | YHI benzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.237 |
| 8TQL MPI54 bound to Mpro of SARS-CoV-2 Deposited 2023-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | JY0 benzyl [(2S,3S)-3-tert-butoxy-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxobutan-2-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.90 Å R-free 0.268 |
| 8TQT MPI52 bound to Mpro of SARS-CoV-2 Deposited 2023-08-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | K2X (3-chlorophenyl)methyl [(2S)-3-cyclohexyl-1-({(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.65 Å R-free 0.239 |
| 8TQU MPI51 bound to Mpro of SARS-CoV-2 Deposited 2023-08-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.269 |
| 8TV6 SARS-CoV-2 Mac1 in complex with MDOLL-0169 Deposited 2023-08-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain 1
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；0.1 M CHES pH 9.5, 32% PEG (v/v) 3000
|
Resolution 1.74 Å R-free 0.225 |
| 8TV6 SARS-CoV-2 Mac1 in complex with MDOLL-0169 Deposited 2023-08-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
Fragment：macrodomain 1
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 1 V83 (1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；0.1 M CHES pH 9.5, 32% PEG (v/v) 3000
|
Resolution 1.74 Å R-free 0.225 |
| 8TV7 SARS-CoV-2 Mac1 in complex with MDOLL-0229 Deposited 2023-08-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain 1
|
Not recorded | GOL GLYCEROL × 2 VI1 (1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；0.1 M CHES pH 9.5, 32% PEG (v/v) 3000
|
Resolution 1.50 Å R-free 0.187 |
| 8TY3 MI-31 ligand bound to SARS-CoV-2 Mpro Deposited 2023-08-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | SJF (1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0
|
Resolution 1.85 Å R-free 0.224 |
| 8TY4 MI-30 bound to Mpro of SARS-CoV-2 Deposited 2023-08-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | SO0 (1S,3aR,6aS)-2-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0
|
Resolution 1.85 Å R-free 0.237 |
| 8TY5 MI-14 bound to Mpro of SARS-CoV-2 Deposited 2023-08-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | SQ3 (1R,2S,5S)-3-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0
|
Resolution 1.85 Å R-free 0.253 |
| 8TYJ Crystal structure of SARS-CoV-2 nsp10/nsp16 complex with bound SAH Deposited 2023-08-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
|
Not recorded | GOL GLYCEROL × 2 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；10% (v/v) isopropyl alcohol, 0.1 M HEPES pH 7.5, 0.2 M NaCl
|
Resolution 1.90 Å R-free 0.201 |
| 8U2X Crystal Structure of NendoU (Uridylate-specific endoribonuclease, nsp15) from Betacoronavirus SARS-CoV-2 (H235A mutant) Deposited 2023-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
6453–6798（346 aa）
|
Mutation：H235A | TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 CL CHLORIDE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；Morpheus Fusion G4: 0.2M Sodium formate; 0.2M Ammonium acetate; 0.2M Sodium citrate tribsic dihydrate; 0.2M Potassium sodium tartrate tetrahydrate; 0.2M Sodium oxamate, 3% w/v NDSB 195, 3% w/v NDSB 201, 3% w/v NDSB 211,3% w/v NDSB 221, 3% w/v NDSB 256, 0.5M Tris (base); 0.5M BICINE pH 8.5, 40% v/v PEG 500 MME; 20 % w/v PEG 20000, BewuA.18928.a.MX152.PW39137 at 18 mg/mL. Plate 13311 well G4 drop2, Puck: PSL-0109, Cryo: Direct
|
Resolution 2.25 Å R-free 0.213 |
| 8U2X Crystal Structure of NendoU (Uridylate-specific endoribonuclease, nsp15) from Betacoronavirus SARS-CoV-2 (H235A mutant) Deposited 2023-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain B
6453–6798（346 aa）
|
Mutation：H235A | TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；Morpheus Fusion G4: 0.2M Sodium formate; 0.2M Ammonium acetate; 0.2M Sodium citrate tribsic dihydrate; 0.2M Potassium sodium tartrate tetrahydrate; 0.2M Sodium oxamate, 3% w/v NDSB 195, 3% w/v NDSB 201, 3% w/v NDSB 211,3% w/v NDSB 221, 3% w/v NDSB 256, 0.5M Tris (base); 0.5M BICINE pH 8.5, 40% v/v PEG 500 MME; 20 % w/v PEG 20000, BewuA.18928.a.MX152.PW39137 at 18 mg/mL. Plate 13311 well G4 drop2, Puck: PSL-0109, Cryo: Direct
|
Resolution 2.25 Å R-free 0.213 |
| 8U40 Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor Deposited 2023-09-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | V8X N-[(2S)-3-cyclopropyl-1-({(1E,2R)-1-imino-3-[(3R)-2-oxo-2,3-dihydropyridin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-5,7-difluoro-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；0.2 M Potassium Thiocynate, 20% PEG 3350
|
Resolution 2.20 Å R-free 0.274 |
| 8U4Y Crystal Structure of SARS-CoV-2 Main Protease (Mpro) L50F Mutant Deposited 2023-09-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：L50F Mutation：L50F | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 2.21 Å R-free 0.239 |
| 8U9H Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI64 Deposited 2023-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | VZB (1R,2S,5R)-3-[(cyclohexyloxy)acetyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.70 Å R-free 0.227 |
| 8U9K Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI94 Deposited 2023-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | W0B diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.302 |
| 8U9M Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI95 Deposited 2023-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | VZT bis(4-fluorophenyl)methyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.240 |
| 8U9N Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI64 Deposited 2023-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | W0L (1R,2S,5S)-3-[bis(4-chlorophenyl)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.70 Å R-free 0.242 |
| 8U9T Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI97 Deposited 2023-09-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | W1L (1R,2S,5S)-N~3~,N~3~-bis(4-chlorophenyl)-N~2~-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.65 Å R-free 0.236 |
| 8U9U Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI98 Deposited 2023-09-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | W0W (1R,2S,5S)-3-[bis(4-chlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.287 |
| 8U9V Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI101 Deposited 2023-09-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | W1C N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-{[(pyridin-3-yl)methoxy]carbonyl}-L-leucinamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.65 Å R-free 0.249 |
| 8U9W Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI105 Deposited 2023-09-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | W1U N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-[(2R)-2-phenylazetidine-1-carbonyl]-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 2.10 Å R-free 0.233 |
| 8UAB SARS-CoV-2 main protease (Mpro) complex with AC1115 Deposited 2023-09-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | W28 N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；0.1 M imidazole pH 8, 0.1 M LiSO4, 1 mM DTT, 12% PEG 3000
|
Resolution 1.78 Å R-free 0.228 |
| 8UD2 SARS-CoV-2 Nsp15, apo-form Deposited 2023-09-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Mutation：H234A Mutation：H234A Mutation：H234A Mutation：H234A Mutation：H234A Mutation：H234A | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.33 Å |
| 8UD3 SARS-CoV-2 Nsp15 bound to poly(A/U) RNA, consensus form Deposited 2023-09-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Mutation：H234A Mutation：H234A Mutation：H234A Mutation：H234A Mutation：H234A Mutation：H234A | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.67 Å |
| 8UD4 SARS-CoV-2 Nsp15 bound to poly(A/U) RNA, state 1 Deposited 2023-09-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Mutation：H234A Mutation：H234A Mutation：H234A Mutation：H234A Mutation：H234A Mutation：H234A | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.25 Å |
| 8UD5 SARS-CoV-2 Nsp15 bound to poly(A/U) RNA, state 2 Deposited 2023-09-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Mutation：H234A Mutation：H234A Mutation：H234A Mutation：H234A Mutation：H234A Mutation：H234A | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.13 Å |
| 8UDF Crystal structure of SARS-CoV-2 3CL protease with inhibitor DEL_7 Deposited 2023-09-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | WB0 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-(methylamino)-4-oxobutan-2-yl]-D-phenylalaninamide × 2 CL CHLORIDE ION × 4 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 6；293 K；100 mM MES, 20% w/v PEG4000, 100 mM sodium phosphate monobasic
|
Resolution 1.74 Å R-free 0.194 |
| 8UDJ Crystal structure of SARS-CoV-2 3CL protease with inhibitor DEL_2 Deposited 2023-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | WB5 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-D-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 6；277 K；100 mM MES, 20% w/v PEG4000, 100 mM sodium phosphate monobasic
|
Resolution 1.85 Å R-free 0.203 |
| 8UDM Crystal structure of SARS-CoV-2 3CL protease with inhibitor 16 Deposited 2023-09-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | WBE 2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide × 2 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 6；277 K；100 mM MES, 20% w/v PEG4000, 100 mM sodium phosphate monobasic
|
Resolution 1.55 Å R-free 0.179 |
| 8UDO Crystal structure of SARS-CoV-2 3CL protease with inhibitor 15 Deposited 2023-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | WBK 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[5-(dimethylamino)pentyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 5；277 K；100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate
|
Resolution 1.78 Å R-free 0.203 |
| 8UDP Crystal structure of SARS-CoV-2 3CL protease with inhibitor 14 Deposited 2023-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | WBO 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 5；277 K；100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate
|
Resolution 1.75 Å R-free 0.204 |
| 8UDQ Crystal structure of SARS-CoV-2 3CL protease with inhibitor 1 Deposited 2023-09-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | WC0 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 5；277 K；100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate
|
Resolution 2.12 Å R-free 0.217 |
| 8UDW Crystal structure of SARS-CoV-2 3CL protease with inhibitor 2 Deposited 2023-09-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | WDK 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 5；277 K；100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate
|
Resolution 2.10 Å R-free 0.222 |
| 8UDX Crystal structure of SARS-CoV-2 3CL protease with C145 sulfinic acid in complex with inhibitor 17 Deposited 2023-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | WCZ 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)propyl]amino}-4-oxobutan-2-yl]-D-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 5；277 K；100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate
|
Resolution 1.79 Å R-free 0.212 |
| 8UDY Crystal structure of SARS-CoV-2 3CL protease with inhibitor 25 Deposited 2023-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | WD6 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(prop-2-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide × 2 NA SODIUM ION × 2 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 5；277 K；100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate
|
Resolution 1.91 Å R-free 0.216 |
| 8UE0 Crystal structure of SARS-CoV-2 3CL protease with inhibitor 47 Deposited 2023-09-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | WDF 2,4-dichloro-Nalpha-[(2R)-2-chloro-3-(2-cyanophenyl)propanoyl]-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide × 2 NA SODIUM ION × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 5；277 K；100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate
|
Resolution 2.16 Å R-free 0.213 |
| 8UEA Crystal structure of SARS-CoV-2 3CL protease with inhibitor 29 Deposited 2023-09-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | WDQ 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-3-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide × 2 CL CHLORIDE ION × 4 EDO 1,2-ETHANEDIOL × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 6；277 K；100 mM MES, 20% w/v PEG4000, 100 mM sodium phosphate monobasic
|
Resolution 1.94 Å R-free 0.204 |
| 8UEB Crystal structure of SARS-CoV-2 3CL protease with inhibitor 30 Deposited 2023-09-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | WE8 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-4-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide × 2 CL CHLORIDE ION × 2 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 6；277 K；100 mM MES, 20% w/v PEG4000, 100 mM sodium phosphate monobasic
|
Resolution 2.03 Å R-free 0.199 |
| 8UEF Crystal structure of SARS-CoV-2 3CL protease with inhibitor 32 Deposited 2023-10-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | WEK 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-[(4-methoxybutyl)amino]-4-oxobutan-2-yl}-D-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 5；277 K；100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate
|
Resolution 1.96 Å R-free 0.204 |
| 8UEG Crystal structure of SARS-CoV-2 3CL protease with inhibitor 27 Deposited 2023-10-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | WEO 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(pent-4-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 5；277 K；100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate
|
Resolution 2.21 Å R-free 0.207 |
| 8UEH Crystal structure of SARS-CoV-2 3CL protease with inhibitor 31 Deposited 2023-10-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | WEX 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(2-phenylethyl)amino]butan-2-yl}-D-phenylalaninamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 5；277 K；100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate
|
Resolution 1.88 Å R-free 0.199 |
| 8UEI Crystal structure of SARS-CoV-2 3CL protease with inhibitor 28 Deposited 2023-10-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | WF2 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[4-(pyrrolidin-1-yl)butyl]amino}butan-2-yl]-D-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 6；277 K；100 mM MES, 20% w/v PEG4000, 100 mM sodium phosphate monobasic
|
Resolution 1.71 Å R-free 0.192 |
| 8UH5 Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-272 Deposited 2023-10-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | WOK (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M MES, pH 5.8, 15% PEG6000, 3% DMSO
|
Resolution 1.74 Å R-free 0.233 |
| 8UH9 Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-272 Deposited 2023-10-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | WOK (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.4 M Sodium acetate trihydrate, pH 5.8, 30% PEG 400, 3% DMSO
|
Resolution 2.07 Å R-free 0.240 |
| 8UIF Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A Deposited 2023-10-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
Chain B
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | A1ADS N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；295 K；0.1M HEPES, pH 7.5, 16% PEG8000, 0.1M KH2PO4
|
Resolution 2.02 Å R-free 0.220 |
| 8UPS Structure of SARS-Cov2 3CLPro in complex with Compound 5 Deposited 2023-10-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | I70 (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；0.1 M CHES pH 9.5, 10% w/v PEG3K, 20% glycerol for cryoprotection
|
Resolution 2.44 Å R-free 0.268 |
| 8UPV Structure of SARS-Cov2 3CLPro in complex with Compound 33 Deposited 2023-10-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | X83 methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 9-9.5, 14-18% PEG 8K, also in a 1:1 ratio of protein to precipitant solution and cryoprotected with 20% glycerol
|
Resolution 1.57 Å R-free 0.199 |
| 8UPW Structure of SARS-Cov2 3CLPro in complex with Compound 34 Deposited 2023-10-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | X8F methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 9-9.5, 14-18% PEG 8K in a 1:1 ratio of protein to precipitant solution, and cryoprotected with 20% glycerol
|
Resolution 1.44 Å R-free 0.201 |
| 8UR9 Crystal Structure of the SARS-CoV-2 Main Protease in Complex with Compound 61 Deposited 2023-10-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | XEK (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；10% v/v 2-Propanol
0.1 M BICINE pH 8.5
30% w/v Polyethylene glycol 1500
|
Resolution 2.30 Å R-free 0.236 |
| 8UTE Structure of SARS-Cov2 3CLPro in complex with Compound 27 Deposited 2023-10-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | XKQ methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate × 2 EDO 1,2-ETHANEDIOL × 20 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M sodium cacodylate pH 6, 40% v/v MPD, 5% w/v PEG 3350 in a 1:1 ratio of protein to precipitant solution
|
Resolution 1.45 Å R-free 0.225 |
| 8UUG SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12303 Deposited 2023-11-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | XXW N-[(1R)-1-{(3M,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-[1-(methoxymethyl)-1H-pyrazol-4-yl]phenyl}ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide × 1 GOL GLYCEROL × 1 ACT ACETATE ION × 1 ZN ZINC ION × 5 CL CHLORIDE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.3；277 K；0.2M Zinc Acetate, 0.1M BisTris pH 6.3, 8% PEG 8000
|
Resolution 2.74 Å R-free 0.233 |
| 8UVM SARS-CoV-2 papain-like protease (PLpro) complex with covalent inhibitor Jun11313 Deposited 2023-11-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | Y3R ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.7；277 K；2.5M Ammonium Sulfate, 0.1M Sodium citrate dibasic trihydrate pH 6.7
|
Resolution 2.85 Å R-free 0.204 |
| 8UVM SARS-CoV-2 papain-like protease (PLpro) complex with covalent inhibitor Jun11313 Deposited 2023-11-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1564–1878（315 aa）
|
Not recorded | Y3R ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.7；277 K；2.5M Ammonium Sulfate, 0.1M Sodium citrate dibasic trihydrate pH 6.7
|
Resolution 2.85 Å R-free 0.204 |
| 8UVM SARS-CoV-2 papain-like protease (PLpro) complex with covalent inhibitor Jun11313 Deposited 2023-11-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1564–1878（315 aa）
|
Not recorded | Y3R ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.7；277 K；2.5M Ammonium Sulfate, 0.1M Sodium citrate dibasic trihydrate pH 6.7
|
Resolution 2.85 Å R-free 0.204 |
| 8UVM SARS-CoV-2 papain-like protease (PLpro) complex with covalent inhibitor Jun11313 Deposited 2023-11-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1564–1878（315 aa）
|
Not recorded | Y3R ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 2 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.7；277 K；2.5M Ammonium Sulfate, 0.1M Sodium citrate dibasic trihydrate pH 6.7
|
Resolution 2.85 Å R-free 0.204 |
| 8V4U Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor Deposited 2023-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YDL N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；294 K；20.0% w/v PEG 3350 and 0.2 M potassium sodium tartrate tetrahydrate
|
Resolution 1.82 Å R-free 0.264 |
| 8V7T Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199) Deposited 2023-12-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3462（199 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；20-22% PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 1.80 Å R-free 0.178 |
| 8V7T Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199) Deposited 2023-12-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
3264–3462（199 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；20-22% PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 1.80 Å R-free 0.178 |
| 8V7W Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain C145A precursor, residues nsp4(-6)-1-199-6H Deposited 2023-12-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3258–3462（205 aa）
Fragment：catalytic domain
Chain B
3258–3462（205 aa）
Fragment：catalytic domain
|
Mutation：C145A Mutation：C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；20-22% PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 1.90 Å R-free 0.229 |
| 8V8E Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199-6H) in complex with ensitrelvir (ESV) Deposited 2023-12-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3462（199 aa）
Fragment：catalytic domain
|
Not recorded | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；20-22% PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 2.00 Å R-free 0.193 |
| 8V8E Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199-6H) in complex with ensitrelvir (ESV) Deposited 2023-12-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
3264–3462（199 aa）
Fragment：catalytic domain
|
Not recorded | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；20-22% PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 2.00 Å R-free 0.193 |
| 8V8G Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-196) in complex with ensitrelvir (ESV) Deposited 2023-12-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3459（196 aa）
Fragment：catalytic domain (MPro1-196)
|
Not recorded | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；20-22% PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 1.90 Å R-free 0.201 |
| 8V8G Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-196) in complex with ensitrelvir (ESV) Deposited 2023-12-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
3264–3459（196 aa）
Fragment：catalytic domain (MPro1-196)
|
Not recorded | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；20-22% PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 1.90 Å R-free 0.201 |
| 8VD7 MicroED structure of SARS-CoV-2 main protease (MPro/3CLPro) with missing cone eliminated by suspended drop Deposited 2023-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | CL CHLORIDE ION × 2 |
ELECTRON CRYSTALLOGRAPHY
cryo-EM buffer
pH 6.5；0.1 M MES pH 6.5, 20% PEG 3350, 5% DMSO.
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.15 Å R-free 0.248 |
| 8VDJ Crystal structure of SARS-CoV-2 3CL protease (3CLpro) as a covalent complex with EDP-235 Deposited 2023-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1AA0 4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide × 2 SCN THIOCYANATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；The protein solution was incubated with DTT (0.22 mM) for 10 min on ice. Compound EDP-235 in DMSO (2.88 mM) was then added and incubated for 3 hrs on ice, then for 20 min at 18 C. Crystals appeared in drop with reservoir conditions: 0.2 M sodium thiocyanate, 20 % w/v PEG3350.
The sample was harvested after 10 days growth and transferred to drop of neat reservoir condition. Cryoprotection was achieved by supplementing this drop with additional PEG400 to a final concentration of 5 % w/v PEG400 in reservoir condition.
The sample was cryocooled by plunging into liquid nitrogen.
|
Resolution 2.00 Å R-free 0.271 |
| 8VEC Deep Mutational Scanning of SARS-CoV-2 PLpro Deposited 2023-12-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1563–1878（316 aa）
|
Mutation：M208W | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277.15 K；0.1M trisodium citrate pH 5.5, 20% w/v PEG3000
|
Resolution 2.00 Å R-free 0.217 |
| 8VQX Structure of SARS-CoV-2 main protease with potent peptide aldehyde inhibitor Deposited 2024-01-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3259–3569（311 aa）
|
Not recorded | A1ADM N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-1-(1H-indole-2-carbonyl)-4,4-dimethyl-L-prolinamide × 2 NA SODIUM ION × 2 EDO 1,2-ETHANEDIOL × 4 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；32% PEG 2K MME,
0.1M bis-tris
|
Resolution 1.35 Å R-free 0.204 |
| 8VSG SARS-CoV-2 main protease with covalent inhibitor Deposited 2024-01-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
Chain B
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1AD0 (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 13 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1 M BIS-TRIS pH 6.50, 32 % (w/v) PEG 2000 MME
|
Resolution 2.07 Å R-free 0.233 |
| 8VUO Crystal structure of SARS-CoV-2 nsp16/nsp10 in complex with Cap-1 RNA Deposited 2024-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain C
6799–7096（298 aa）
Chain D
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
|
Not recorded | MG MAGNESIUM ION × 2 SAH S-ADENOSYL-L-HOMOCYSTEINE × 2 EDO 1,2-ETHANEDIOL × 16 ZN ZINC ION × 4 M7G 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；25% (v/v) Ethylene glycol
|
Resolution 2.39 Å R-free 0.219 |
| 8W1U SARS-CoV-2 Main protease bound to non-covalent lead molecule NZ-804 Deposited 2024-02-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
Chain B
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | A1AFE 11-[1-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperidin-4-ylidene]-6,11-dihydro-5H-5lambda~6~-dibenzo[b,e]thiepine-5,5-dione × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；290 K；0.1 M MES pH 6.8, 0.2 M lithium sulfate, 24% PEG3350
|
Resolution 2.05 Å R-free 0.288 |
| 8WKE Sulfate-bound SARS-CoV-2 Nsp9 Deposited 2023-09-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
4141–4253（113 aa）
Fragment：UNP residues 4141-4253
|
Not recorded | SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；2.4M Ammonium sulfate, 80mM, tri-sodium citrate, pH6
|
Resolution 2.12 Å R-free 0.274 |
| 8WSH Crystal structure of SARS-Cov-2 main protease, pH=4.0 Deposited 2023-10-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3563（298 aa）
Chain B
3266–3563（298 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1M Sodium acetate trihydrate pH4.0,10%PEG4000
|
Resolution 1.80 Å R-free 0.236 |
| 8WTS SARS-CoV-2 3CLpro bound to covalent inhibitor Deposited 2023-10-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | XDQ (2~{R})-2-[[4-[chloranyl-bis(fluoranyl)methoxy]phenyl]-(2-chloranyl-2-fluoranyl-ethanoyl)amino]-~{N}-(oxan-4-yl)-2-pyrimidin-5-yl-propanamide × 2 EDO 1,2-ETHANEDIOL × 4 CL CHLORIDE ION × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.1 M Sodium acetate pH 4.6, 8 % w/v PEG 4000
|
Resolution 1.56 Å R-free 0.207 |
| 8WZQ Crystal structure of SARS-Cov-2 main protease V186F mutant in complex with CCF0058981 Deposited 2023-11-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3568（303 aa）
Chain B
3266–3568（303 aa）
|
Mutation：V186F Mutation：V186F | XIU 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；0.2M Na2SO4, 20%PEG3350
|
Resolution 1.66 Å R-free 0.217 |
| 8X1X SARS-CoV-2 Papain like protease (PLpro) in complex with inhibitor Lithocholic acid Deposited 2023-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Mutation：C1674S | 4OA (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid × 3 GOL GLYCEROL × 3 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.1 M Tris-HCl (pH 7.5-9.0), 1.4 M NaH2PO4, 2-15% Glycerol
|
Resolution 2.30 Å R-free 0.284 |
| 8XAB Crystal structure of Ubl1 domain of nonstructural protein 3 of SARS-CoV-2 Deposited 2023-12-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
836–925（90 aa）
|
Not recorded | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；0.1 M HEPES sodium, pH 7.5, 1.4 M Sodium citrate tribasic dihydrate
|
Resolution 1.49 Å R-free 0.234 |
| 8XCH SARS-CoV-2 Replication-Transcription Complex has a dimer-of-dimeric architecture (ddRTC) in pre-capping initiation. Deposited 2023-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 24 PDB declaration: 32-meric |
Chain A
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain E
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain F
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain I
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain J
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain L
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain M
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain N
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain Q
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain R
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain T
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain U
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain V
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain Y
4393–5324（932 aa）
Fragment：UNP residues 4393-5324
Chain Z
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain b
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain c
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
Chain d
5325–5925（601 aa）
Fragment：UNP residues 5325-5925
|
Not recorded | ZN ZINC ION × 32 ADP ADENOSINE-5'-DIPHOSPHATE × 2 MG MAGNESIUM ION × 2 PO4 PHOSPHATE ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE
|
Resolution 3.40 Å |
| 8XKO CryoEM structure of compound HNC-1664 bound with RdRP-RNA complex of SARS-CoV-2 Deposited 2023-12-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4139（197 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4139（197 aa）
|
Not recorded | A1LVZ [[(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 MG MAGNESIUM ION × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.29 Å |
| 8XTD SARS-CoV-2 papain-like-protease (PLpro) in complex with inhibitor Linagliptin Deposited 2024-01-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
Fragment：papain-like protease (PLPro)
|
Mutation：C1674S | 356 8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-d ione × 1 GOL GLYCEROL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.1 M Tris-HCl (pH 7.5-9.0), 1.4 M NaH2PO4, 2-15% Glycerol
|
Resolution 2.70 Å R-free 0.288 |
| 8XWR Crystal structure of SARS-CoV-2 3CLpro-T21I/L50F double mutant with its peptidyl substrate Deposited 2024-01-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Mutation：T21I, L50F, C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；0.1 M Na3 citrate pH = 5.0, 18% w/v PEG 20K
|
Resolution 1.70 Å R-free 0.197 |
| 8XWT Crystal structure of SARS-CoV-2 3CLpro-L50F mutant with its peptidyl substrate Deposited 2024-01-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Mutation：L50F, C145A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.05 M HEPES, pH = 7.0, 1% w/v Tryptone, 1 mM NaN3, 20% w/v PEG 3350
|
Resolution 1.70 Å R-free 0.250 |
| 8Y4D Crystal structure of SARS-Cov-2 main protease in complex with Bofutrelvir Deposited 2024-01-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3561（296 aa）
Chain B
3266–3561（296 aa）
|
Not recorded | FHR ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.1M HEPES 7.5, 20% PEG 10000
|
Resolution 1.91 Å R-free 0.260 |
| 8Y4G Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with Bofutrelvir Deposited 2024-01-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3561（296 aa）
Chain B
3266–3561（296 aa）
|
Mutation：G15S Mutation：G15S | FHR ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20~24%PEG3350,0.12~0.21M sodium sulfate
|
Resolution 1.93 Å R-free 0.250 |
| 8Y4H Crystal structure of SARS-Cov-2 main protease K90R mutant in complex with Bofutrelvir Deposited 2024-01-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3566（301 aa）
Chain B
3266–3566（301 aa）
|
Not recorded | FHR ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.12~0.21M PEG3350,20%~24%Na2SO4
|
Resolution 1.93 Å R-free 0.218 |
| 8YAX SARS-CoV-2 DMV nsp3-4 pore complex (full-pore) Deposited 2024-02-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric |
Chain A
819–2763（1945 aa）
Chain B
819–2763（1945 aa）
Chain C
2764–3263（500 aa）
Chain D
2764–3263（500 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8；150mM NaCl, 10mM Tris-HCl, 1mM EDTA
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 4.90 Å |
| 8YB5 SARS-CoV-2 DMV nsp3-4 pore complex (consensus-pore, C6 symmetry) Deposited 2024-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric |
Chain A
819–2763（1945 aa）
Chain B
819–2763（1945 aa）
Chain C
2764–3263（500 aa）
Chain D
2764–3263（500 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8；150mM NaCl, 10mM Tris-HCl, 1mM EDTA
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 4.20 Å |
| 8YB7 SARS-CoV-2 DMV nsp3-4 pore complex (consensus-pore, C3 symmetry) Deposited 2024-02-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric |
Chain A
819–2763（1945 aa）
Chain B
819–2763（1945 aa）
Chain C
2764–3263（500 aa）
Chain D
2764–3263（500 aa）
Chain E
819–2763（1945 aa）
Chain F
819–2763（1945 aa）
Chain G
2764–3263（500 aa）
Chain H
2764–3263（500 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8；150mM NaCl, 10mM Tris-HCl, 1mM EDTA
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 4.60 Å |
| 8YKO Crystal structure of SARS-Cov-2 main protease P132H mutant in complex withX77 Deposited 2024-03-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3563（298 aa）
Chain B
3266–3563（298 aa）
|
Mutation：M132H Mutation：M132H | X77 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M BICINE pH 8.5, 20% w/v Polyethylene glycol 10,000
|
Resolution 2.11 Å R-free 0.279 |
| 8YRH Complex of SARS-CoV-2 main protease and Rosmarinic acid Deposited 2024-03-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3563（298 aa）
Chain B
3266–3563（298 aa）
|
Not recorded | ROA (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.15 M HEPES sodium (pH 7.5), 10% v/v 2-Propanol, and 20% w/v Polyethylene glycol 4,000.
|
Resolution 1.84 Å R-free 0.246 |
| 8YWZ Crystal structure of SARS-Cov-2 main protease H163A mutant in complex with Bofutrelvir Deposited 2024-04-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3561（296 aa）
Chain B
3266–3561（296 aa）
|
Mutation：H163A Mutation：H163A | FHR ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.1M Na2SO4,24% PEG3350
|
Resolution 1.91 Å R-free 0.233 |
| 8YX2 Crystal Structure of SARS CoV-2 Papain-like Protease PLpro-C111S in Complex with GZNL-P4 Deposited 2024-04-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1564–1878（315 aa）
|
Mutation：C111S | ZN ZINC ION × 2 A1LZ5 ~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；0.2 M Lithium sulfate monohydrate, 0.1M HEPES pH7.5, 25% w/v PEG 3350
|
Resolution 2.31 Å R-free 0.256 |
| 8YX2 Crystal Structure of SARS CoV-2 Papain-like Protease PLpro-C111S in Complex with GZNL-P4 Deposited 2024-04-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Mutation：C111S | ZN ZINC ION × 2 A1LZ5 ~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；0.2 M Lithium sulfate monohydrate, 0.1M HEPES pH7.5, 25% w/v PEG 3350
|
Resolution 2.31 Å R-free 0.256 |
| 8YX3 Crystal Structure of SARS CoV-2 Papain-like Protease PLpro-C111S in Complex with GZNL-P28 Deposited 2024-04-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | A1LZ7 ~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-5-[(3~{S})-4-ethyl-3-methyl-piperazin-1-yl]-2-methyl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；298 K；0.03 M Citric acid, 0.07 M BIS-TRIS propane)/pH 7.6, 20% w/v PEG 3350
|
Resolution 2.60 Å R-free 0.275 |
| 8YX3 Crystal Structure of SARS CoV-2 Papain-like Protease PLpro-C111S in Complex with GZNL-P28 Deposited 2024-04-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1564–1878（315 aa）
|
Not recorded | A1LZ7 ~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-5-[(3~{S})-4-ethyl-3-methyl-piperazin-1-yl]-2-methyl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；298 K；0.03 M Citric acid, 0.07 M BIS-TRIS propane)/pH 7.6, 20% w/v PEG 3350
|
Resolution 2.60 Å R-free 0.275 |
| 8YX4 Crystal Structure of SARS CoV-2 Papain-like Protease PLpro-C111S in Complex with GZNL-P31 Deposited 2024-04-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | A1LZ6 2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]-5-[3-(4-methyl-4-oxidanyl-piperidin-1-yl)azetidin-1-yl]benzamide × 1 GOL GLYCEROL × 1 ZN ZINC ION × 3 CD CADMIUM ION × 6 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；5 mM CoCl2.6H2O, 5 mM NiCl2.6H2O, 5 mM CdCl2.H2O, 5 mM MgCl2.6H2O, 0.1 M HEPES pH 7.5, 12% w/v PEG 3350
|
Resolution 2.28 Å R-free 0.233 |
| 8YX5 Crystal Structure of SARS CoV-2 Papain-like Protease PLpro-C111S in Complex with GZNL-P35 Deposited 2024-04-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | A1LZ8 5-[(1~{R},5~{S})-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]benzamide × 1 ZN ZINC ION × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；298 K；0.03 M Citric acid, 0.07 M BIS-TRIS propane)/pH 7.6, 20% w/v PEG 3350
|
Resolution 1.74 Å R-free 0.195 |
| 8YX5 Crystal Structure of SARS CoV-2 Papain-like Protease PLpro-C111S in Complex with GZNL-P35 Deposited 2024-04-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1564–1878（315 aa）
|
Not recorded | A1LZ8 5-[(1~{R},5~{S})-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]benzamide × 1 ZN ZINC ION × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；298 K；0.03 M Citric acid, 0.07 M BIS-TRIS propane)/pH 7.6, 20% w/v PEG 3350
|
Resolution 1.74 Å R-free 0.195 |
| 8ZQ8 SARS-Cov-2 3CL protease in complex with macrocyclic inhibitor CG-1039 Deposited 2024-06-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1D8T CG-1039 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M LiCl, 0.1 M Bis-Tris pH 6.5, 13%(w/v) polyethylene glycol 8000
|
Resolution 1.77 Å R-free 0.223 |
| 8ZSE Crystal Structure of SARS CoV-2 Papain-like Protease PLpro-C111S in Complex with GZNL-2002 Deposited 2024-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Mutation：C111S | ZN ZINC ION × 4 A1L2A 2-methyl-5-(4-methylpiperazin-1-yl)-~{N}-(1-quinolin-4-ylcyclopropyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.05 M Zinc acetate dihydrate, 20% w/v Polyethylene glycol 3,350
|
Resolution 2.80 Å R-free 0.257 |
| 8ZSE Crystal Structure of SARS CoV-2 Papain-like Protease PLpro-C111S in Complex with GZNL-2002 Deposited 2024-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1564–1878（315 aa）
|
Mutation：C111S | ZN ZINC ION × 4 A1L2A 2-methyl-5-(4-methylpiperazin-1-yl)-~{N}-(1-quinolin-4-ylcyclopropyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.05 M Zinc acetate dihydrate, 20% w/v Polyethylene glycol 3,350
|
Resolution 2.80 Å R-free 0.257 |
| 8ZT9 The Crystal structure of mol066 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 Deposited 2024-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3565（302 aa）
Chain B
3264–3565（302 aa）
|
Not recorded | A1D87 6-[(6-chloranyl-2-propan-2-yl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium acetate, 15% (w/v) PEG3350
|
Resolution 1.80 Å R-free 0.186 |
| 8ZUB The Crystal structure of mol075 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 Deposited 2024-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3564（301 aa）
Chain B
3264–3564（301 aa）
|
Not recorded | A1D80 6-[(6-chloranyl-2-pentyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium acetate, 15% (w/v) PEG3350
|
Resolution 1.80 Å R-free 0.188 |
| 8ZUC The Crystal structure of mol080 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 Deposited 2024-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3564（301 aa）
Chain B
3264–3564（301 aa）
|
Not recorded | A1D81 6-[[6-chloranyl-2-(3-methylbutyl)indazol-5-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium acetate, 15% (w/v) PEG3350
|
Resolution 2.10 Å R-free 0.193 |
| 9ARQ Crystal structure of SARS-CoV-2 main protease (authentic protein) in complex with an inhibitor TKB-245 Deposited 2024-02-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | T2L (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；28% v/v 2-Propanol, 0.1 M BIS-TRIS pH 6.5, 3% v/v Polyethylene glycol 200
|
Resolution 2.00 Å R-free 0.235 |
| 9ARS Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-245 Deposited 2024-02-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：E166V Mutation：E166V | T2L (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M HEPES pH 7.5, 14 % w/v Polyethylene glycol 3,350
|
Resolution 2.40 Å R-free 0.222 |
| 9ART Crystal structure of SARS-CoV-2 main protease A191T mutant in complex with an inhibitor 5h Deposited 2024-02-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain D
3264–3568（305 aa）
|
Mutation：A191T Mutation：A191T | V7G N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M HEPES pH 7.5, 12 % w/v Polyethylene glycol 3,350
|
Resolution 1.49 Å R-free 0.231 |
| 9ASV Crystal structure of SARS-CoV-2 3CL protease in complex with a benzyl 2-pyrrolidone inhibitor Deposited 2024-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
Chain B
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
|
Not recorded | A1AGE (1R,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 A1AGF (1S,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；20% w/v PEG3350, 100 mM Bis-Tris propane, pH 7.5, 200 mM sodium fluoride
|
Resolution 1.80 Å R-free 0.223 |
| 9ASW Crystal structure of SARS-CoV-2 3CL protease in complex with a m-fluorobenzyl 2-pyrrolidone inhibitor Deposited 2024-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
Chain B
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
|
Not recorded | A1AGB (1R,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 A1AGA (1S,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；12% w/v PEG8000, 100 mM sodium cacodylate, pH 5.5, 100 mM calcium acetate
|
Resolution 1.75 Å R-free 0.215 |
| 9ASY Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorobenzyl 2-pyrrolidone inhibitor Deposited 2024-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
Chain B
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
|
Not recorded | A1AGI (1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 A1AGJ (1S,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；15% v/v PEG400, 100 mM MES, pH 6.0, 100 mM calcium acetate
|
Resolution 1.80 Å R-free 0.219 |
| 9ASZ Crystal structure of SARS-CoV-2 3CL protease in complex with a phenylethyl 2-pyrrolidone inhibitor Deposited 2024-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
Chain B
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
|
Not recorded | A1AGG (1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；25% w/v PEG1500, 100 mM MMT, pH 7.0
|
Resolution 1.95 Å R-free 0.239 |
| 9AT0 Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer) Deposited 2024-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
Chain B
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
|
Not recorded | A1AGX (1S,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 A1AGW (1R,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 MLT D-MALATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；25% w/v PEG1500, 100 mM MMT, pH 7.0
|
Resolution 1.85 Å R-free 0.229 |
| 9AT1 Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-enantiomer) Deposited 2024-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
Chain B
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
|
Not recorded | A1AGZ (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；20% w/v PEG3350, 100 mM Bis-Tris propane, pH 7.0, 200 mM sodium formate
|
Resolution 1.90 Å R-free 0.221 |
| 9AT3 Crystal structure of SARS-CoV-2 3CL protease in complex with an ethylcyclohexyl 2-pyrrolidone inhibitor Deposited 2024-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
Chain B
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
|
Not recorded | A1AGK (1R,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 A1AGL (1S,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；30% w/v PEG550 MME, 100 mM Bis-Tris, pH 6.5, 50 mM calcium chloride
|
Resolution 1.70 Å R-free 0.212 |
| 9AT4 Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptane 2-pyrrolidone inhibitor Deposited 2024-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
Chain B
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
|
Not recorded | A1AGN (1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 A1AGM (1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；20% w/v PEG3350, 100 mM Bis-Tris propane, pH 7.0, 200 mM sodium formate
|
Resolution 1.35 Å R-free 0.172 |
| 9AT5 Crystal structure of SARS-CoV-2 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor Deposited 2024-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
Chain B
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
|
Not recorded | A1AGO (1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 A1AGP (1S,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；20% w/v PEG3350, 100 mM Bis-Tris propane, pH 7.5, 200 mM sodium fluoride
|
Resolution 1.45 Å R-free 0.183 |
| 9AT6 Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor Deposited 2024-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
Chain B
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
|
Not recorded | A1AGQ (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 A1AGR (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；20% w/v PEG3350, 100 mM Bis-Tris propane, pH 7.0, 20 mM sodium potassium phosphate
|
Resolution 1.40 Å R-free 0.170 |
| 9AT7 Crystal structure of SARS-CoV-2 3CL protease in complex with a 2,2-difluoro-5-methylbenzo[1,3]dioxole 2-pyrrolidone inhibitor Deposited 2024-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
Chain B
3264–3567（304 aa）
Fragment：UNP residues 3264-3567
|
Not recorded | A1AGS (1R,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 A1AGT (1S,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；25% w/v PEG1500, 100 mM SPG, pH 6.0
|
Resolution 1.70 Å R-free 0.224 |
| 9AUJ Structure of SARS-CoV-2 Mpro mutant (S144A) in complex with Nirmatrelvir (PF-07321332) Deposited 2024-02-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：S144A | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；0.1 M imidazole (pH 7.0), 20 % PEG 6000
|
Resolution 1.49 Å R-free 0.219 |
| 9AUK Structure of SARS-CoV-2 Mpro mutant (A173V) in complex with Nirmatrelvir (PF-07321332) Deposited 2024-02-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：A173V Mutation：A173V | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；0.2 M NaCl, 0.1 M HEPES, pH 7, 20 % PEG 6000
|
Resolution 1.88 Å R-free 0.253 |
| 9AUL Structure of SARS-CoV-2 Mpro mutant (A173V,T304I)) in complex with Nirmatrelvir (PF-07321332) Deposited 2024-02-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：A173V,T304I | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；5 % MPD, 0.1 M HEPES, pH 7.5, 10 % PEG 10000
|
Resolution 2.42 Å R-free 0.277 |
| 9AUM Structure of SARS-CoV-2 Mpro mutant (T21I,S144A,T304I) in complex with Nirmatrelvir (PF-07321332) Deposited 2024-02-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：T21I,S144A,T304I | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；0.1 M Tris, pH 8, 20 % 2-propanol, 5 % PEG8000
|
Resolution 1.54 Å R-free 0.229 |
| 9AUN Structure of SARS-CoV-2 Mpro mutant (T21I,T304I) Deposited 2024-02-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：T21I,T304I Mutation：T21I,T304I | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；0.1 M MES, pH 6, 13.2 % PEG 4000
|
Resolution 2.29 Å R-free 0.291 |
| 9AUO Structure of SARS-CoV-2 Mpro mutant (L50F,T304I) Deposited 2024-02-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：L50F,T304I Mutation：L50F,T304I | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；0.1 M MES, pH 5.6, 13 % PEG 4000
|
Resolution 2.42 Å R-free 0.315 |
| 9AVQ Crystal structure of SARS-CoV-2 main protease A191T mutant in complex with an inhibitor Nirmatrelvir Deposited 2024-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：A191T | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；3% DMSO or 0.1 M MES pH 6.8, 15% PEG 6000
|
Resolution 2.58 Å R-free 0.244 |
| 9AZX Crystal structure of SARS-CoV-2 (Covid-19) Nsp3 macrodomain in complex with NDPr Deposited 2024-03-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain (UNP residues 1024-1192)
|
Not recorded | A1AH3 {(2R,3S,4R,5R)-5-[(8S)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；100 mM Tris-HCl, pH 8, 200 mM sodium acetate, 30% w/v PEG4000
|
Resolution 1.40 Å R-free 0.184 |
| 9AZX Crystal structure of SARS-CoV-2 (Covid-19) Nsp3 macrodomain in complex with NDPr Deposited 2024-03-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
Fragment：macrodomain (UNP residues 1024-1192)
|
Not recorded | A1AH3 {(2R,3S,4R,5R)-5-[(8S)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；100 mM Tris-HCl, pH 8, 200 mM sodium acetate, 30% w/v PEG4000
|
Resolution 1.40 Å R-free 0.184 |
| 9AZX Crystal structure of SARS-CoV-2 (Covid-19) Nsp3 macrodomain in complex with NDPr Deposited 2024-03-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1024–1192（169 aa）
Fragment：macrodomain (UNP residues 1024-1192)
|
Not recorded | A1AH3 {(2R,3S,4R,5R)-5-[(8S)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；100 mM Tris-HCl, pH 8, 200 mM sodium acetate, 30% w/v PEG4000
|
Resolution 1.40 Å R-free 0.184 |
| 9BBQ SARS-CoV-2 Mpro in complex with compound 6c inhibitor Deposited 2024-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Not recorded | A1ALF N-[(2R)-1-({(2S)-1-amino-3-[(2S,3R)-2-hydroxypyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-ethoxy[1,1'-biphenyl]-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291.15 K；0.2 M Potassium chloride, 20% w/v Polyethylene glycol 3,350
|
Resolution 1.78 Å R-free 0.232 |
| 9BBR SARS-CoV-2 Mpro in complex with compound 6b inhibitor Deposited 2024-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ALL 4'-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl][1,1'-biphenyl]-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291.15 K；1% w/v Tryptone, 0.001 M Sodium azide, 0.05 M HEPES sodium pH 7.0, 12% w/v Polyethylene glycol 3,350
|
Resolution 2.15 Å R-free 0.209 |
| 9BBS SARS-CoV-2 Mpro in complex with compound 6d inhibitor Deposited 2024-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ALG N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291.15 K；0.1 M MOPSO/bis-tris, 15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256 0.5 mM of each Oxometalate
|
Resolution 1.95 Å R-free 0.224 |
| 9BBT SARS-CoV-2 Mpro in complex with compound 6f inhibitor Deposited 2024-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ALH N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-3',4'-dimethoxy[1,1'-biphenyl]-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；291.15 K；5%(w/v) PEG 20K, 25%(w/v) 1,1,1-tris(hydroxymethyl)propane, 1%(w/v) NDSB 195 0.01 M of each Polyamine 0.1 M GlyGly/AMPD
|
Resolution 2.57 Å R-free 0.234 |
| 9BBU SARS-CoV-2 Mpro in complex with compound 6h inhibitor Deposited 2024-04-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1ALK N~2~-[4-(5-chloropyridin-3-yl)benzoyl]-N-{(1Z,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291.15 K；15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256 0.02 M of each Monosaccharide II 0.1 M MOPSO/bis-tris
|
Resolution 2.00 Å R-free 0.220 |
| 9BBV SARS-CoV-2 Mpro in complex with compound 6j inhibitor Deposited 2024-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ALD N-{(1E,2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(2-methyl-2H-indazol-4-yl)benzoyl]-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291.15 K；12.5%(w/v) PEG 4K, 20%(v/v) 1,2,6-hexanetriol 0.01 M of each Polyamine 0.1 M BES/TEA
|
Resolution 2.46 Å R-free 0.258 |
| 9BBW SARS-CoV-2 Mpro in complex with compound 6k inhibitor Deposited 2024-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ALM N-{(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-methoxypyridin-3-yl)benzoyl]-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291.15 K；0.2 M Ammonium sulfate, 25% w/v Polyethylene glycol 3,350, 0.1 M HEPES
|
Resolution 2.31 Å R-free 0.231 |
| 9BBX SARS-CoV-2 Mpro in complex with compound 6l inhibitor Deposited 2024-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ALN N-{(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(1-methyl-1H-indazol-5-yl)benzoyl]-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291.15 K；0.05 M Magnesium chloride hexahydrate, 0.1 M HEPES, 30% v/v Polyethylene glycol monomethyl ether 550
|
Resolution 1.80 Å R-free 0.194 |
| 9BBY SARS-CoV-2 Mpro in complex with compound 18b inhibitor Deposited 2024-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ALU 3-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256, 0.5 mM of each Oxometalate, 0.1 M BES/TEA
|
Resolution 2.20 Å R-free 0.255 |
| 9BBZ SARS-CoV-2 Mpro in complex with compound 18d inhibitor Deposited 2024-04-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1ALV N~2~-[(4M)-2-fluoro-4-(1-methyl-1H-indazol-5-yl)benzene-1-carbonyl]-N-{(1E,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291.15 K；15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256, 0.5 mM of each Divalent cation II
|
Resolution 1.62 Å R-free 0.218 |
| 9BC0 SARS-CoV-2 Mpro in complex with compound 18r inhibitor Deposited 2024-04-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ALX 3-chloro-N-[(2R)-1-({(1Z,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；291.15 K；12.5%(w/v) PEG 4K, 20%(v/v) 1,2,6-hexanetriol, 0.5 mM of each Oxometalate, 0.1 M GlyGly/AMPD
|
Resolution 2.08 Å R-free 0.271 |
| 9BC1 SARS-CoV-2 Mpro in complex with peptide mimetic inhibitor Deposited 2024-04-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291.15 K；15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256, 0.5 mM of each Divalent cation II, 0.1 M MOPSO/bis-tris
|
Resolution 1.72 Å R-free 0.200 |
| 9BF7 SARS-CoV-2 Papain-like Protease (PLpro) C111S Untagged Crystal Structure Deposited 2024-04-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | PO4 PHOSPHATE ION × 3 GOL GLYCEROL × 4 ACT ACETATE ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277.15 K；Monosodium phosphate, dipotassium phosphate, tris-HCl, sucrose
|
Resolution 1.68 Å R-free 0.196 |
| 9BIH SARS-CoV-2 endoribonuclease Nsp15 bound to dsRNA with 1 nucleotide bulge Deposited 2024-04-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Mutation：H235A Mutation：H235A Mutation：H235A Mutation：H235A Mutation：H235A Mutation：H235A | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.24 Å |
| 9BLF SARS-CoV-2 core polymerase complex inhibited by araCTP Deposited 2024-04-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4391–5324（934 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 3 HF4 4-amino-1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.31 Å |
| 9BNU Crystal Structure of T190I SARS-CoV-2 Main Protease Deposited 2024-05-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；294 K；0.1 M BIS-TRIS, 20% w/v Polyethylene glycol monomethyl ether 5,000
|
Resolution 1.55 Å R-free 0.231 |
| 9BNV Crystal Structure of A173V SARS-CoV-2 Main Protease Deposited 2024-05-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；294 K；0.1 M Imidazole, 20% w/v Polyethylene glycol 6,000
|
Resolution 1.67 Å R-free 0.255 |
| 9BNW Crystal Structure of A173V/L50F SARS-CoV-2 Main Protease Deposited 2024-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：A173V,L50F | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；294 K；0.1 M HEPES, 30% w/v Polyethylene glycol 1,000
|
Resolution 1.30 Å R-free 0.201 |
| 9BNX Crystal Structure of L50F SARS-CoV-2 Main Protease Deposited 2024-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；294 K；0.1 M MES monohydrate, 14% w/v Polyethylene glycol 4,000
|
Resolution 2.48 Å R-free 0.290 |
| 9BNY Crystal Structure of E166V/L50F SARS-CoV-2 Main Protease Deposited 2024-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：E166V,L50F | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；294 K；0.1 M BIS-TRIS, 20% w/v Polyethylene glycol 1,500
|
Resolution 1.83 Å R-free 0.270 |
| 9BNZ Crystal Structure of E166V SARS-CoV-2 Main Protease Deposited 2024-05-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；294 K；4% v/v 2-Propanol, 0.1 M BIS-TRIS propane, 20% w/v Polyethylene glycol monomethyl ether 5,000
|
Resolution 2.08 Å R-free 0.252 |
| 9BO1 Crystal Structure of T190I SARS-CoV-2 Main Protease in Complex with Compound Mpro61 Deposited 2024-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | XEK (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；294 K；0.1 M BIS-TRIS, 20% w/v Polyethylene glycol 1,500
|
Resolution 1.96 Å R-free 0.247 |
| 9BO2 Crystal Structure of A173V/L50F SARS-CoV-2 Main Protease in Complex with Compound Mpro61 Deposited 2024-05-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | XEK (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；294 K；0.2 M L-Proline, 0.1 M HEPES, 24% w/v Polyethylene glycol 1,500
|
Resolution 1.91 Å R-free 0.244 |
| 9BO3 Crystal Structure of E166V SARS-CoV-2 Main Protease in Complex with Compound Mpro61 Deposited 2024-05-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | XEK (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；10% v/v 2-Propanol, 0.1 M BICINE, 30% w/v Polyethylene glycol 1,500
|
Resolution 2.78 Å R-free 0.287 |
| 9BO5 Crystal Structure of T190I SARS-CoV-2 Main Protease in Complex with Nirmatrelvir Deposited 2024-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；294 K；10% v/v Polyethylene glycol 200, 0.1 M BIS-TRIS propane, 18% w/v Polyethylene glycol 8,000
|
Resolution 1.84 Å R-free 0.222 |
| 9BO6 Crystal Structure of A173V/L50F SARS-CoV-2 Main Protease in Complex with Nirmatrelvir Deposited 2024-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：A173V,L50F | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4；294 K；0.1 M Sodium acetate trihydrate pH 4.0, 10% v/v Jeffamine M-600 pH 7.0
|
Resolution 1.61 Å R-free 0.223 |
| 9BO7 Crystal Structure of L50F SARS-CoV-2 Main Protease in Complex with Nirmatrelvir Deposited 2024-05-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；294 K；0.1 M MES monohydrate pH 6.0, 20% v/v Jeffamine M-600 pH 7.0
|
Resolution 1.54 Å R-free 0.224 |
| 9BO9 Crystal Structure of T190I SARS-CoV-2 Main Protease in Complex with GC376 Deposited 2024-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | UED N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；294 K；0.1 M Imidazole, 12% w/v Polyethylene glycol 20,000
|
Resolution 1.98 Å R-free 0.239 |
| 9BOA Crystal Structure of A173V SARS-CoV-2 Main Protease in Complex with GC376 Deposited 2024-05-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UED N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；294 K；10% v/v Polyethylene glycol 200, 0.1 M BIS-TRIS propane, 18% w/v Polyethylene glycol 8,000
|
Resolution 1.70 Å R-free 0.240 |
| 9BOB Crystal Structure of A173V/L50F SARS-CoV-2 Main Protease in Complex with GC376 Deposited 2024-05-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UED N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 3.5；294 K；4% v/v (+/-)-2-Methyl-2,4-pentanediol, 0.1 M Citric acid, 20% w/v Polyethylene glycol 1,500
|
Resolution 1.87 Å R-free 0.239 |
| 9BOC Crystal Structure of L50F SARS-CoV-2 Main Protease in Complex with GC376 Deposited 2024-05-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UED N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；0.1 M BICINE, 15% w/v Polyethylene glycol 1,500
|
Resolution 1.68 Å R-free 0.208 |
| 9BOD Crystal Structure of E166V/L50F SARS-CoV-2 Main Protease in Complex with GC376 Deposited 2024-05-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | UED N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；0.1 M BICINE, 15% w/v Polyethylene glycol 1,500
|
Resolution 1.91 Å R-free 0.241 |
| 9BOE Crystal Structure of E166V SARS-CoV-2 Main Protease in Complex with GC376 Deposited 2024-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | UED N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；294 K；10% v/v 2-Propanol, 0.1 M Sodium citrate tribasic dihydrate, 26% v/v Polyethylene glycol 400
|
Resolution 2.02 Å R-free 0.230 |
| 9BPF Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor Deposited 2024-05-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | YDL N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；0.22 M NH4Cl, 0.1 M HEPES, 22% PEG6,000
|
Resolution 2.00 Å R-free 0.278 |
| 9BQF Structure of the SARS-CoV-2 main protease in complex with inhibitor 78 Deposited 2024-05-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | NOL N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.70 Å R-free 0.273 |
| 9BQG Structure of the SARS-CoV-2 main protease in complex with inhibitor k68 Deposited 2024-05-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AQ3 benzyl (2S,4S)-4-tert-butoxy-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)pyrrolidine-1-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.65 Å R-free 0.275 |
| 9BQL Structure of the SARS-CoV-2 main protease in complex with inhibitor VB-A-32 Deposited 2024-05-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ARG O-tert-butyl-N-[(cyclopropylmethoxy)carbonyl]-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.80 Å R-free 0.274 |
| 9BQM Structure of the SARS-CoV-2 main protease in complex with inhibitor VB-A-26 Deposited 2024-05-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ARI O-tert-butyl-N-{[(propan-2-yl)oxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 2.10 Å R-free 0.258 |
| 9BQN Structure of the SARS-CoV-2 main protease in complex with inhibitor VB-A-28 Deposited 2024-05-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ARK O-tert-butyl-N-[(2,2,2-trifluoroethoxy)carbonyl]-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 2.00 Å R-free 0.292 |
| 9BQO Structure of the SARS-CoV-2 main protease in complex with inhibitor k88 Deposited 2024-05-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ARM N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 2.50 Å R-free 0.297 |
| 9BQP Structure of the SARS-CoV-2 main protease in complex with inhibitor R79 Deposited 2024-05-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ARN propan-2-yl {(2R)-1-[(1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 2.00 Å R-free 0.263 |
| 9BQQ Structure of the SARS-CoV-2 main protease in complex with inhibitor R81 Deposited 2024-05-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ARH N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 2.00 Å R-free 0.254 |
| 9BQT Structure of the SARS-CoV-2 main protease in complex with inhibitor R80 Deposited 2024-05-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ARS N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 2.10 Å R-free 0.231 |
| 9BQY Structure of the SARS-CoV-2 main protease in complex with inhibitor R70 Deposited 2024-05-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ART (1R,2S,5R)-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-N-{(1E,2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 2.50 Å R-free 0.306 |
| 9BQZ Structure of the SARS-CoV-2 main protease in complex with inhibitor x11 Deposited 2024-05-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ARV (1H-indol-4-yl)methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.70 Å R-free 0.263 |
| 9BR0 Structure of the SARS-CoV-2 main protease in complex with inhibitor YR-B-84 Deposited 2024-05-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ARU O-tert-butyl-N-(trifluoroacetyl)-L-threonyl-3-cyclohexyl-N-{(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 2.50 Å R-free 0.278 |
| 9BR1 Structure of the SARS-CoV-2 main protease in complex with inhibitor VB-A-70 Deposited 2024-05-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ARR N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(1S,2R)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-cyclohexyl-L-alaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.90 Å R-free 0.257 |
| 9BRV SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 5 Deposited 2024-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1563–1879（317 aa）
|
Mutation：C270S | A1ASK N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)thiourea × 2 ZN ZINC ION × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2M magnesium formate, 15-25%PEG3350
|
Resolution 2.60 Å R-free 0.226 |
| 9BRV SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 5 Deposited 2024-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1563–1879（317 aa）
|
Mutation：C270S | ZN ZINC ION × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2M magnesium formate, 15-25%PEG3350
|
Resolution 2.60 Å R-free 0.226 |
| 9BS7 Structure of the SARS-CoV-2 main protease in complex with inhibitor Vinylpyridine Deposited 2024-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AR3 3-ethenylpyridine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.285 |
| 9BS8 Structure of the SARS-CoV-2 main protease in complex with inhibitor YR-B-107 Deposited 2024-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AR4 benzyl (7S)-7-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6-azaspiro[3.4]octane-6-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.70 Å R-free 0.225 |
| 9BSA Structure of the SARS-CoV-2 main protease in complex with inhibitor VB-B-112 Deposited 2024-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AR5 2,2-dichloro-N-(5-chloropyridin-3-yl)-N-phenylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.70 Å R-free 0.251 |
| 9BSE Structure of the SARS-CoV-2 main protease in complex with inhibitor YR-B-165 Deposited 2024-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AR6 (3S)-N-{(2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[(2R)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.85 Å R-free 0.239 |
| 9BSF Structure of the SARS-CoV-2 main protease in complex with inhibitor SR-A-171 Deposited 2024-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AR7 N-(4-tert-butylphenyl)-2,2-dichloro-N-(5-chloropyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.75 Å R-free 0.238 |
| 9BSG Structure of the SARS-CoV-2 main protease in complex with inhibitor VB-C-20 Deposited 2024-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AR8 methyl 4-[(5-chloropyridin-3-yl)(phenyl)amino]-4-oxobutanoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.75 Å R-free 0.254 |
| 9BSI Structure of the SARS-CoV-2 main protease in complex with inhibitor SR-B-7 Deposited 2024-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AR9 N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-2-fluoroacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.70 Å R-free 0.248 |
| 9BSO Structure of the SARS-CoV-2 main protease in complex with inhibitor SR-B-13 Deposited 2024-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ARW N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-3-sulfanylpropanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.70 Å R-free 0.270 |
| 9BSP Structure of the SARS-CoV-2 main protease in complex with inhibitor VB-C-68 Deposited 2024-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ARX methyl 4-{[(1M)-3'-chloro[1,1'-biphenyl]-3-yl](5-chloropyridin-3-yl)amino}-4-oxobutanoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.60 Å R-free 0.235 |
| 9BSQ Structure of the SARS-CoV-2 main protease in complex with inhibitor VB-C-70 Deposited 2024-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ARY (2R)-N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-2-hydroxy-2-sulfanylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.80 Å R-free 0.248 |
| 9BSR Structure of the SARS-CoV-2 main protease in complex with inhibitor YR-B-136B Deposited 2024-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ASA (1R,2S,5R)-N-[(1R)-1-(7-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.90 Å R-free 0.252 |
| 9BST Structure of the SARS-CoV-2 main protease in complex with inhibitor CID8009_5647 Deposited 2024-05-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A5Z [3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.60 Å R-free 0.297 |
| 9BTE Structure of the SARS-CoV-2 main protease in complex with inhibitor CID5573_0017 Deposited 2024-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ASF 4-[5-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1,2,5-oxadiazol-3-yl]-1~{H}-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.60 Å R-free 0.265 |
| 9BTF Structure of the SARS-CoV-2 main protease in complex with inhibitor SR-B-77 Deposited 2024-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ASH (1R,2S,5S)-N-[(1R)-1-(5-fluoropyridin-3-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.80 Å R-free 0.224 |
| 9BTK Structure of the SARS-CoV-2 main protease in complex with inhibitor YR-C-108T Deposited 2024-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ASG (1R,2S,5R)-N-[(1R)-2-imino-1-(isoquinolin-4-yl)ethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.79 Å R-free 0.249 |
| 9BTR Structure of the SARS-CoV-2 main protease in complex with inhibitor YR-C-163 Deposited 2024-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ASI 2-chloro-N-[(3P)-3-(5-chloro-2-methyl-2H-indazol-7-yl)phenyl]-N-(5-chloropyridin-3-yl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.90 Å R-free 0.247 |
| 9BTT Structure of the SARS-CoV-2 main protease in complex with inhibitor SR-B-51T Deposited 2024-05-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ASJ (1R,2S,5S)-N-[(1R)-1-(5-chloropyridin-3-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.80 Å R-free 0.234 |
| 9BVW SARS-CoV-2 main protease bound to inhibitor SR-B-103 Deposited 2024-05-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AS2 (1R,2S,5R)-N-[(1R)-1-(8-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.80 Å R-free 0.260 |
| 9BVX SARS-CoV-2 main protease bound to inhibitor YR-C-155 Deposited 2024-05-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AS3 (1R,2S,5R)-N-[(1R)-1-(5-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 1.80 Å R-free 0.208 |
| 9BVZ SARS-CoV-2 main protease bound to inhibitor AR-A-135 Deposited 2024-05-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AS4 [2-(iminomethyl)pyridin-3-yl]boronic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17%
W/v PEG3350, pH8.0
|
Resolution 2.00 Å R-free 0.321 |
| 9C80 Co-structure of SARS-CoV-2 (COVID-19 with covalent inhibitor Deposited 2024-06-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1AUX (5R,7S,8R)-7-(2-fluorophenyl)-3-[(2-fluorophenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；25% Peg 1500, 0.1M MIB pH 7.0
|
Resolution 1.77 Å R-free 0.265 |
| 9C8Q Co-structure of Main Protease of SARS-CoV-2 (COVID-19) with covalent inhibitor Deposited 2024-06-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AU4 (7P,8S)-3-cyclohexyl-7-(3-methylpyridin-2-yl)pyrazolo[1,5-a]pyrimidine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；25% Peg 1500, 0.1M MIB pH 7.0
|
Resolution 1.69 Å R-free 0.230 |
| 9CDK SARS-CoV-2 Mpro A173V mutant in complex with small molecule inhibitor Mpro61 Deposited 2024-06-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：A173V | XEK (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione × 2 DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；290 K；1% w/v Tryptone, 0.001 M Sodium azide, 0.05 M HEPES sodium pH 7.0, 20% w/v Polyethylene glycol 3,350
|
Resolution 1.61 Å R-free 0.224 |
| 9CDL SARS-CoV-2 Mpro E166V/L50F double mutant in complex with small molecule inhibitor Mpro61 Deposited 2024-06-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：E166V, L50F | XEK (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；290 K；0.1 M MES pH 6.0-6.5, 10% 2-propanol, 15-20% PEG3350
|
Resolution 1.52 Å R-free 0.211 |
| 9CDM SARS-CoV-2 Mpro L50F mutant in complex with small molecule inhibitor Mpro61 Deposited 2024-06-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：L50F | XEK (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；290 K；0.2 M Ammonium citrate tribasic pH 7.0, 0.1 M Imidazole pH 7.0, 20% w/v Polyethylene glycol monomethyl ether 2,000
|
Resolution 2.05 Å R-free 0.237 |
| 9CEC SARS-CoV-2 3CL Protease complexed with covalent inhibitor BC671 Deposited 2024-06-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AV3 N-[(2S)-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100mM sodium potassium tartrate, 10% PEG 3350
|
Resolution 2.36 Å R-free 0.258 |
| 9CED SARS-CoV-2 3CL Protease complexed with covalent inhibitor VK13 Deposited 2024-06-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1AV7 N-[(2S)-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100mM sodium potassium tartrate, 10% PEG 3350
|
Resolution 1.82 Å R-free 0.277 |
| 9CEK SARS-CoV-2 3CL Protease complexed with covalent inhibitor VK20 Deposited 2024-06-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | TLA L(+)-TARTARIC ACID × 1 NA SODIUM ION × 1 A1AV5 N-[(2S)-1-{[(2S)-1-hydroxy-3-(1,3-oxazol-4-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 A1AV6 N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM sodium potassium tartrate, 10% PEG 3350
|
Resolution 1.38 Å R-free 0.178 |
| 9CF9 SARS-CoV-2 3CL Protease complexed with covalent inhibitor BC787 Deposited 2024-06-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1AWA N-[(2S)-1-{[(2S)-1-hydroxy-3-(pyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM sodium potassium tartrate, 10% PEG 3350
|
Resolution 2.00 Å R-free 0.266 |
| 9CFB SARS-CoV-2 3CL Protease complexed with covalent inhibitor BC674 Deposited 2024-06-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1AWB N-[(2S)-3-cyclohexyl-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-1-oxopropan-2-yl]-1H-indole-2-carboxamide × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM sodium potassium tartrate, 10% PEG 3350
|
Resolution 1.45 Å R-free 0.203 |
| 9CGV SARS-CoV-2 nsp12 NiRAN domain bound to a covalent inhibitor SW090466-1 Deposited 2024-07-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4392–5324（933 aa）
Fragment：UNP residues 4392-5324, fused to 6xHis-TEV
Chain B
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
Chain C
3860–3942（83 aa）
Fragment：UNP residues 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP residues 3943-4140
|
Not recorded | ZN ZINC ION × 2 A1AWQ methyl (8S)-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate × 1 MN MANGANESE (II) ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.70 Å |
| 9CJO X-ray crystal structure of SARS-CoV-2 main protease quadruple mutants Deposited 2024-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：T21I, L50F, S144A, E166V | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；J313: 0.1 M succinic acid, pH 7.0, 15% w/v PEG3350
|
Resolution 2.33 Å R-free 0.273 |
| 9CJP X-ray crystal structure of SARS-CoV-2 main protease quadruple mutants in complex with Nirmatrelvir Deposited 2024-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：T21I, L50F, S144A, E166V Mutation：T21I, L50F, S144A, E166V | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 EDO 1,2-ETHANEDIOL × 2 BR BROMIDE ION × 3 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；J309: 0.1 M Buffer System 3, pH 8.5, 0.09M NPS, 50% v/v Precipitant Mix 4, MD Morpheus MD1-47
|
Resolution 1.71 Å R-free 0.226 |
| 9CJQ X-ray crystal structure of SARS-CoV-2 main protease quadruple mutants in complex with Ensitrelvir Deposited 2024-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3570（307 aa）
Fragment：UNP residues 3264-3570
Chain B
3264–3570（307 aa）
Fragment：UNP residues 3264-3570
|
Mutation：T21I, L50F, S144A, E166V Mutation：T21I, L50F, S144A, E166V | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Data were collected for crystals of robot tray J000317: 0.05 M HEPES sodium, pH 7.0, 1% w/v Tryptone, 12% w/v PEG
|
Resolution 2.24 Å R-free 0.258 |
| 9CJQ X-ray crystal structure of SARS-CoV-2 main protease quadruple mutants in complex with Ensitrelvir Deposited 2024-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3570（307 aa）
Fragment：UNP residues 3264-3570
Chain D
3264–3570（307 aa）
Fragment：UNP residues 3264-3570
|
Mutation：T21I, L50F, S144A, E166V Mutation：T21I, L50F, S144A, E166V | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Data were collected for crystals of robot tray J000317: 0.05 M HEPES sodium, pH 7.0, 1% w/v Tryptone, 12% w/v PEG
|
Resolution 2.24 Å R-free 0.258 |
| 9CJR X-ray crystal structure of SARS-CoV-2 main protease double mutants in complex with Ensitrelvir Deposited 2024-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
Chain B
3264–3567（304 aa）
|
Mutation：L50F, E166V Mutation：L50F, E166V | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 MG MAGNESIUM ION × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；Crystal data were collected from crystals from robot tray J000572, B8_10 (MD Morpheus MD1-47): 0.1 M Buffer System 2, pH 7.5, 0.09 M halogens, 50% v/v Precipitant Mix 4
|
Resolution 1.65 Å R-free 0.215 |
| 9CJS X-ray crystal structure of SARS-CoV-2 main protease triple mutants in complex with Bofutrelvir Deposited 2024-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
|
Mutation：T21I, L50F, E166V | FHR ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；J000582,D04_00, MD ECO PACT premiet HT96 Eco: 0.1 M MMT, pH 7.0, 25% w/v PEG1500
|
Resolution 2.09 Å R-free 0.278 |
| 9CJT X-ray crystal structure of SARS-CoV-2 main protease quadruple mutants in complex with Bofutrelvir Deposited 2024-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：T21I, L50F, S144A, E166V | FHR ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；J582,D03_10: 0.1 M MMT, pH 6.0, 25% w/v PEG1500
|
Resolution 1.92 Å R-free 0.278 |
| 9CJU Structure of SARS-CoV-2 main protease in complex with Bofutrelvir in orthorhombic form Deposited 2024-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | FHR ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide × 2 EDO 1,2-ETHANEDIOL × 6 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；J000854 E10_10: 0.12 M ethylene glycols, 0.1 M Buffer System 3, pH 8.5, 30% v/v Precipitant Mix 2
|
Resolution 1.68 Å R-free 0.210 |
| 9CJV X-ray crystal structure of SARS-CoV-2 main protease complex with Bofutrelvir Deposited 2024-07-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3566（303 aa）
|
Not recorded | FHR ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；J852 F07_10: 0.1 M Bis-Tris propane, pH 9.0, 25% w/v PEG1500, 0.1 M sodium chloride
|
Resolution 1.91 Å R-free 0.247 |
| 9CMJ Room-temperature X-ray structure of SARS-CoV-2 main protease drug resistant mutant (L50F, E166V) Deposited 2024-07-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；16-18 % PEG3350, 0.1 M Bis-Tris pH 7.0 with microseeding
|
Resolution 2.10 Å R-free 0.236 |
| 9CMN Room-temperature X-ray structure of SARS-CoV-2 main protease drug resistant mutant (E166A, L167F) Deposited 2024-07-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；16-18 % PEG3350, 0.1 M Bis-Tris pH 7.0 with microseeding
|
Resolution 2.00 Å R-free 0.242 |
| 9CMS Room-temperature X-ray structure of SARS-CoV-2 main protease drug resistant mutant (E166V) in complex with ensitrelvir (ESV) Deposited 2024-07-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；16-18 % PEG3350, 0.1 M Bis-Tris pH 7.0 with microseeding
|
Resolution 2.00 Å R-free 0.195 |
| 9CMU Room-temperature X-ray structure of SARS-CoV-2 main protease drug resistant mutant (L50F, E166V) in complex with ensitrelvir (ESV) Deposited 2024-07-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；287 K；16-18 % PEG3350, 0.1 M Bis-Tris pH 7.0 with microseeding
|
Resolution 2.00 Å R-free 0.202 |
| 9CXY Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-1500 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | A1A5Z N-ethyl-N'-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.161 |
| 9CXY Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-1500 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.03 Å R-free 0.161 |
| 9CXZ Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-1501 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | A1A54 N-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}acetamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.160 |
| 9CXZ Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-1501 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.160 |
| 9CY0 Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-4206 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | A1A55 N-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}-N'-ethylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；200 mM lithium acetate, 20% PEG 3350
|
Resolution 0.80 Å R-free 0.185 |
| 9CY0 Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-4206 Deposited 2024-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
Fragment：macrodomain
|
Not recorded | A1A55 N-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}-N'-ethylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；200 mM lithium acetate, 20% PEG 3350
|
Resolution 0.80 Å R-free 0.185 |
| 9D08 Crystal structure of the SARS-CoV-2 main protease in complex with covalent dipeptidyl inhibitor CIP-1 Deposited 2024-08-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | A1A09 N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；19% PEG Smear Medium, 0.1 M MES; pH 6.5, 0.1 M Potassium sodium tartrate tetrahydrate
|
Resolution 1.91 Å R-free 0.216 |
| 9D2K SARS-CoV-2 Papain-like Protease (PLpro) complex with covalent inhibitor Jun13567 Deposited 2024-08-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | A1A6J 2-(3-{2-[4-(3,3-dimethylazetidin-1-yl)-4-oxobutanoyl]hydrazin-1-yl}-3-oxopropyl)-N-{(1R)-1-[(3P,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}benzamide × 1 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 ZN ZINC ION × 5 CL CHLORIDE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；277 K；200 mM zinc acetate, 0.1 M Bis-Tris pH 5.5-6.6, 10% PEG 8000
|
Resolution 2.70 Å R-free 0.232 |
| 9D2K SARS-CoV-2 Papain-like Protease (PLpro) complex with covalent inhibitor Jun13567 Deposited 2024-08-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1564–1878（315 aa）
|
Not recorded | A1A6J 2-(3-{2-[4-(3,3-dimethylazetidin-1-yl)-4-oxobutanoyl]hydrazin-1-yl}-3-oxopropyl)-N-{(1R)-1-[(3P,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}benzamide × 1 ZN ZINC ION × 5 CL CHLORIDE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；277 K；200 mM zinc acetate, 0.1 M Bis-Tris pH 5.5-6.6, 10% PEG 8000
|
Resolution 2.70 Å R-free 0.232 |
| 9D6B Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-607 Deposited 2024-08-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | A1A17 2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol × 1 DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.167 |
| 9D6B Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-607 Deposited 2024-08-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.167 |
| 9D6G Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-3716 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 A1A2F [(2R,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.142 |
| 9D6G Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-3716 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.00 Å R-free 0.142 |
| 9D6H Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-1504 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | A1AJW (2R)-3-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol × 1 DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.150 |
| 9D6H Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-1504 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 1.02 Å R-free 0.150 |
| 9D6I Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-4317 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | A1A2G (3R)-3-hydroxy-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione × 1 CL CHLORIDE ION × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.138 |
| 9D6I Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-4317 Deposited 2024-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1025–1191（167 aa）
Fragment：macrodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；292 K；100 mM CHES, 28% PEG 3000
|
Resolution 0.97 Å R-free 0.138 |
| 9DDF SARS-CoV-2 main protease with inhibitor Deposited 2024-08-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1A3N N-{(3S,4S)-1-[(4S)-imidazo[1,5-a]pyridine-8-carbonyl]-4-phenylpiperidin-3-yl}-1H-pyrrole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M bis-tris pH 6.5, 32% (w/v) polyethylene glycol 2000 monomethyl ether
|
Resolution 1.55 Å R-free 0.251 |
| 9DDG SARS-CoV-2 main protease with inhibitor Deposited 2024-08-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1A3O [(4R)-imidazo[1,5-a]pyridin-8-yl]{4-[(1M)-3'-nitro[1,1'-biphenyl]-2-yl]piperazin-1-yl}methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M bis-tris pH 6.5, 32% (w/v) polyethylene glycol 2000 monomethyl ether
|
Resolution 1.40 Å R-free 0.220 |
| 9DIW Crystal structure of the SARS-CoV-2 main protease in complex with covalent tripeptidyl inhibitor NIP-22c Deposited 2024-09-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3568（305 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；19% PEG 4000, 0.1 M MES pH 6.5, 0.3 M dimethylethylammoniumpropane sulfonate (NDSB-195)
|
Resolution 2.43 Å R-free 0.278 |
| 9DJ8 RNA-nsp9 bound to the NiRAN domain of the E-RTC with an empty G-pocket Deposited 2024-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
4393–5324（932 aa）
Chain G
4141–4253（113 aa）
|
Not recorded | ZN ZINC ION × 2 AMP ADENOSINE MONOPHOSPHATE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.58 Å |
| 9DNU SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13296 Deposited 2024-09-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | A1BEG 2-methyl-5-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide × 1 ACT ACETATE ION × 1 ZN ZINC ION × 8 CL CHLORIDE ION × 4 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；277 K；200 mM zinc acetate, 0.1 M Bis-Tris pH 5.5-6.6, and 6-20% PEG 8000
|
Resolution 2.30 Å R-free 0.212 |
| 9DNV SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13308 Deposited 2024-09-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | A1BEH 2-methyl-5-[(1R,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide × 1 ACY ACETIC ACID × 1 ZN ZINC ION × 6 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.7；277 K；200 mM zinc acetate, 0.1 M Bis-Tris pH 5.5-6.6, and 6-20% PEG 8000
|
Resolution 2.40 Å R-free 0.227 |
| 9DO1 SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13307 Deposited 2024-09-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | A1BF2 2-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}benzamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 ZN ZINC ION × 6 CL CHLORIDE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.8；277 K；200 mM zinc acetate, 0.1 M Bis-Tris pH 5.5-6.6, and 6-20% PEG 8000
|
Resolution 2.40 Å R-free 0.238 |
| 9DO3 SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13317 Deposited 2024-09-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | A1BEF 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 ACT ACETATE ION × 1 EDO 1,2-ETHANEDIOL × 2 ZN ZINC ION × 7 CL CHLORIDE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.8；277 K；200 mM zinc acetate, 0.1 M Bis-Tris pH 5.5-6.6, and 6-20% PEG 8000
|
Resolution 2.50 Å R-free 0.233 |
| 9DO5 SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12665 Deposited 2024-09-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | A1BEE 5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(2P)-2-{1-[2-(dimethylamino)-2-oxoethyl]-1H-pyrazol-4-yl}quinolin-4-yl]ethyl}-2-methylbenzamide × 1 ACT ACETATE ION × 1 ZN ZINC ION × 8 CL CHLORIDE ION × 6 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.9；277 K；200 mM zinc acetate, 0.1 M Bis-Tris pH 5.5-6.6, and 6-20% PEG 8000
|
Resolution 3.00 Å R-free 0.271 |
| 9DOI SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13306 Deposited 2024-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | A1BEL 2-methyl-N-{(1S)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}benzamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 ACT ACETATE ION × 1 CL CHLORIDE ION × 5 ZN ZINC ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.8；277 K；200 mM zinc acetate, 0.1 M Bis-Tris pH 5.5-6.6, and 6-20% PEG 8000
|
Resolution 2.30 Å R-free 0.244 |
| 9DTZ SARS-CoV-2 Mpro in complex with compound 5 Deposited 2024-10-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1BCZ N-[(2S)-3-cyclopropyl-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；296 K；20% PEG 6000, 0.1M MES pH 6.0, 0.2M NaCl
|
Resolution 2.20 Å R-free 0.235 |
| 9DU2 SARS-CoV-2 Mpro in complex with compound 7 Deposited 2024-10-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1BCY N-[(2S)-3-cyclopropyl-1-{[(1Z,2S)-1-imino-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；20% PEG 3350, 0.1M Bis-Tris Propane pH 6.5, 0.2M Sodium Acetate
|
Resolution 1.86 Å R-free 0.206 |
| 9DU3 SARS-CoV-2 Mpro in complex with compound 1 Deposited 2024-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1BCX N-[(2S)-3-cyclopropyl-1-({(2R)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；20% PEG 3350, 0.2M Ammonium Tartrate Dibasic
|
Resolution 2.07 Å R-free 0.244 |
| 9DU4 SARS-CoV-2 Mpro in complex with compound 3 Deposited 2024-10-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1BCW N-[(2S)-3-cyclopropyl-1-{[(2R)-1-hydroxy-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；20% PEG 3350, 0.2M Lithium Nitrate
|
Resolution 2.42 Å R-free 0.242 |
| 9DW6 Crystal structure of SARS-CoV-2 main protease (Mpro) C145A mutant in complex with peptide from human tRNA methyltransferase TRMT1 Deposited 2024-10-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：C145A Mutation：C145A | CL CHLORIDE ION × 1 NA SODIUM ION × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；20-21.5% PEG3350, 100 mM sodium chloride, diffraction-quality crystals obtained from seeding
|
Resolution 1.90 Å R-free 0.218 |
| 9E7B X-ray structure of SARS-CoV-2 main protease V186G covalently bound to compound GRL-051-22 at 1.3 A Deposited 2024-11-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：V186G | A1BFE (3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL
|
Resolution 1.30 Å R-free 0.164 |
| 9E7S X-ray structure of SARS-CoV-2 main protease covalently bound to compound GRL-051-22 at 1.75 A. Deposited 2024-11-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1BFE (3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL
|
Resolution 1.75 Å R-free 0.219 |
| 9E8R X-ray structure of SARS-CoV-2 main protease T190I covalently bound to compound GRL-051-22 at 1.5 A Deposited 2024-11-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：T190I | A1BFE (3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL
|
Resolution 1.50 Å R-free 0.165 |
| 9E9P Crystal structure of SARS-CoV-2 main protease (Mpro) in complex with covalent inhibitor A02 Deposited 2024-11-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1BGG 1-[(1M)-1-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；26% PEG 6000, 0.1 M HEPES pH 7.5, 1 mM inhibitor
|
Resolution 1.76 Å R-free 0.211 |
| 9E9W Crystal structure of SARS-Cov-2 main protease M49I mutant in complex with S217622 Deposited 2024-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3564（299 aa）
Chain B
3266–3564（299 aa）
|
Mutation：M49I Mutation：M49I | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20~24%PEG3350, 0.12~0.21M sodium sulfate
|
Resolution 1.48 Å R-free 0.220 |
| 9EEI Crystal structure of the SARS-CoV-2 Omicron nsp5 main protease (Mpro) E166V mutant in complex with inhibitor GC376 Deposited 2024-11-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Mutation：P132H, E166V | UED N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；PEG3350, sodium formate
|
Resolution 2.76 Å R-free 0.258 |
| 9EET Crystal structure of the SARS-CoV-2 nsp5 main protease (Mpro) E166V mutant in complex with inhibitor GC376 Deposited 2024-11-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Mutation：E166V | UED N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；PEG3350, ammonium formate
|
Resolution 2.39 Å R-free 0.229 |
| 9EEV Crystal structure of the SARS-CoV-2 Omicron nsp5 main protease (Mpro) E166V mutant in complex with inhibitor Nirmatrelvir (PF-07321332) Deposited 2024-11-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：UNP residues 3264-3569
|
Mutation：P132H, E166V | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；PEG3350, ammonium formate
|
Resolution 2.40 Å R-free 0.259 |
| 9EL4 Crystal Structure of SARS-CoV-2 Mpro mutant E166A with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2024-12-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：E166A Mutation：E166A | GOL GLYCEROL × 3 V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.88 Å R-free 0.203 |
| 9ELV Crystal Structure of SARS-CoV-2 Mpro mutant E166V with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2024-12-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：E166V Mutation：E166V | GOL GLYCEROL × 3 V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.62 Å R-free 0.203 |
| 9EMJ SARS-CoV-2 methyltransferase nsp10-16 in complex with Toyocamycin and m7GpppA (Cap0-analog) Deposited 2024-03-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | TO1 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE × 1 MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.79 Å R-free 0.207 |
| 9EML SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and m7GpppA (Cap0-analog)/m7GpppAm (Cap1-analog) Deposited 2024-03-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 13 SAM S-ADENOSYLMETHIONINE × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 EDT {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID × 1 V9G 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 2.40 Å R-free 0.240 |
| 9EMV SARS-CoV-2 nsp10-16 methyltransferase in complex with Sangivamycin and m7GpppA (Cap0-analog)/m7GpppAm (Cap1-analog) Deposited 2024-03-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | SGV SANGIVAMYCIN × 1 GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 EDO 1,2-ETHANEDIOL × 8 V9G 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 2.34 Å R-free 0.256 |
| 9EO6 SARS-CoV2 major protease in complex with a covalent inhibitor SLL11. Deposited 2024-03-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：none Mutation：none | K POTASSIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；18% w/v PEG3350
0.2M KSCN
0.1M Bis-Tris Propanol pH 8.5
|
Resolution 2.11 Å R-free 0.257 |
| 9EO6 SARS-CoV2 major protease in complex with a covalent inhibitor SLL11. Deposited 2024-03-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Mutation：none Mutation：none | K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；18% w/v PEG3350
0.2M KSCN
0.1M Bis-Tris Propanol pH 8.5
|
Resolution 2.11 Å R-free 0.257 |
| 9EO6 SARS-CoV2 major protease in complex with a covalent inhibitor SLL11. Deposited 2024-03-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain E
3264–3569（306 aa）
Chain F
3264–3569（306 aa）
|
Mutation：none Mutation：none | K POTASSIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；18% w/v PEG3350
0.2M KSCN
0.1M Bis-Tris Propanol pH 8.5
|
Resolution 2.11 Å R-free 0.257 |
| 9EOR SARS-CoV2 major protease in complex with a covalent inhibitor SLL12. Deposited 2024-03-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | K POTASSIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% w/v PEG3350
0.2M potassium-thiocyanate
0.1M bis-tris propane pH 8.5
|
Resolution 2.25 Å R-free 0.289 |
| 9EOR SARS-CoV2 major protease in complex with a covalent inhibitor SLL12. Deposited 2024-03-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% w/v PEG3350
0.2M potassium-thiocyanate
0.1M bis-tris propane pH 8.5
|
Resolution 2.25 Å R-free 0.289 |
| 9EOR SARS-CoV2 major protease in complex with a covalent inhibitor SLL12. Deposited 2024-03-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain E
3264–3569（306 aa）
Chain F
3264–3569（306 aa）
|
Not recorded | K POTASSIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% w/v PEG3350
0.2M potassium-thiocyanate
0.1M bis-tris propane pH 8.5
|
Resolution 2.25 Å R-free 0.289 |
| 9EOX SARS-CoV2 major protease in covalent complex with a soluble inhibitor. Deposited 2024-03-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；18% w/v PEG3350
0.2M potassium-thiocyanate
0.1M bis-tris propane pH 8.7
|
Resolution 2.54 Å R-free 0.231 |
| 9EOX SARS-CoV2 major protease in covalent complex with a soluble inhibitor. Deposited 2024-03-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；18% w/v PEG3350
0.2M potassium-thiocyanate
0.1M bis-tris propane pH 8.7
|
Resolution 2.54 Å R-free 0.231 |
| 9EOX SARS-CoV2 major protease in covalent complex with a soluble inhibitor. Deposited 2024-03-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain E
3264–3569（306 aa）
Chain F
3264–3569（306 aa）
|
Not recorded | K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；18% w/v PEG3350
0.2M potassium-thiocyanate
0.1M bis-tris propane pH 8.7
|
Resolution 2.54 Å R-free 0.231 |
| 9EUN SARS-CoV-2 nsp10-16 methyltransferase in complex with SAM and m7GTP Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 SAM S-ADENOSYLMETHIONINE × 1 MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 11 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 2.33 Å R-free 0.234 |
| 9EX8 Free form of a mutant of SARS-CoV-2 main protease Mpro. Deposited 2024-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；0.1 M MMT (DL-malic acid, MES, and Tris base in molar ratio 1:2:2), pH 7.0, 25% PEG 1500
|
Resolution 1.80 Å R-free 0.211 |
| 9EXU Complex of a mutant of the SARS-CoV-2 main protease Mpro with the nsp4/5 substrate peptide (cocrystallization). Deposited 2024-04-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；0.1 M MMT (DL-malic acid, MES, and Tris base in molar ratio 1:2:2), pH 7.0, 25% PEG 1500
|
Resolution 1.78 Å R-free 0.204 |
| 9EYA Complex of a mutant of the SARS-CoV-2 main protease Mpro with the nsp4/5 substrate peptide (soaking). Deposited 2024-04-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；0.1 M MMT (DL-malic acid, MES, and Tris base in molar ratio 1:2:2), pH 7.0, 25% PEG 1500
|
Resolution 1.70 Å R-free 0.185 |
| 9EZ4 Complex of a mutant of the SARS-CoV-2 main protease Mpro with the nsp5/6 substrate peptide. Deposited 2024-04-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
3264–3569（306 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 5 PEG DI(HYDROXYETHYL)ETHER × 2 GLN GLUTAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；0.1 M MMT (DL-malic acid, MES, and Tris base in molar ratio 1:2:2), pH 7.0, 25% PEG 1500
|
Resolution 1.80 Å R-free 0.215 |
| 9F2V Crystal structure of SARS-CoV-2 Mpro in complex with RHTCR02 Deposited 2024-04-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1H9E ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{R},3~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1M Bis Tris Propane pH 7.50, 2M Sodium nitrate, 20% w/vPEG 3350 and 10% v/vEthylene glycol
|
Resolution 2.19 Å R-free 0.209 |
| 9F2X Crystal structure of SARS-CoV-2 Mpro in complex with RHTCR03 Deposited 2024-04-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1H9D ~{tert}-butyl ~{N}-[4-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-3-oxidanylidene-pyrazin-2-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.1M HEPES pH 7.0, 2M Sodium chloride, 20% w/v PEG 6000, 10% v/v Ethylene glycol
|
Resolution 1.90 Å R-free 0.226 |
| 9F39 Crystal structure of SARS-CoV-2 Mpro in complex with RK-54 Deposited 2024-04-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | A1H9Y (2R,3R)-3-[[(2S)-3-cyclopropyl-2-[3-(2-methylpropanoylamino)-2-oxidanylidene-pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M MMT pH 9.0, 25% w/v PEG 1500
|
Resolution 2.45 Å R-free 0.305 |
| 9F3A Crystal structure of SARS-CoV-2 Mpro in complex with RK-325 Deposited 2024-04-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | A1H9Z tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Sodium bromide, 0.1 M Bis-Tris propane pH8.5, 20% w/v PEG 3350
|
Resolution 2.15 Å R-free 0.278 |
| 9F7P SARS-CoV-2 papain-like protease (PLpro) C112S mutant Deposited 2024-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1881（318 aa）
|
Mutation：C112S | ZN ZINC ION × 1 MLI MALONATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 1 NA SODIUM ION × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；288 K；1.8 M sodium malonate
|
Resolution 1.70 Å R-free 0.179 |
| 9F7Q SARS-CoV-2 papain-like protease (PLpro) C112S mutant Deposited 2024-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1881（318 aa）
|
Mutation：C112S | ZN ZINC ION × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；288 K；2.5 M ammonium sulfate,0.1M MES
|
Resolution 2.30 Å R-free 0.232 |
| 9F7R SARS-CoV-2 papain-like protease (PLpro) C112S mutant Deposited 2024-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1881（318 aa）
|
Mutation：C112S | ZN ZINC ION × 1 GOL GLYCEROL × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；288 K；1.2M K2HPO4, 0.8M NaH2PO4, 0.1M sodium acetate
|
Resolution 1.50 Å R-free 0.163 |
| 9F7S SARS-CoV-2 papain-like protease (PLpro) C112S-K191D-K229R mutant Deposited 2024-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1881（318 aa）
|
Mutation：C112S; K191D; K229R | ZN ZINC ION × 1 MLI MALONATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 1 NA SODIUM ION × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；288 K；1.4 M sodium malonate, 5% PEG300
|
Resolution 1.80 Å R-free 0.184 |
| 9F7T SARS-CoV-2 papain-like protease (PLpro) C112S-K191D-K229R mutant: dimer Deposited 2024-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1564–1881（318 aa）
|
Mutation：C112S;K191D;K229R | PEG DI(HYDROXYETHYL)ETHER × 2 CL CHLORIDE ION × 4 ZN ZINC ION × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；4M sodium chloride, 0.1M TRIS
|
Resolution 2.05 Å R-free 0.233 |
| 9F7U SARS-CoV-2 papain-like protease (PLpro) C112S-K191D-Q222D-K229R-Q230R-C271S mutant Deposited 2024-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1881（318 aa）
|
Mutation：C112S,K191D,Q222D,K229R,Q230R,C271S | MLA MALONIC ACID × 1 GOL GLYCEROL × 1 NA SODIUM ION × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；288 K；1.6 M sodium malonate
|
Resolution 1.60 Å R-free 0.176 |
| 9F7Y SARS-CoV-2 papain-like protease (PLpro) C112S-K191D-Q222D-K229R-Q230R-C271S mutant Deposited 2024-05-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1881（318 aa）
|
Not recorded | ZN ZINC ION × 1 MLA MALONIC ACID × 2 NA SODIUM ION × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；288 K；1.4 M sodium malonate, 0.1 M sodium succinate
|
Resolution 1.80 Å R-free 0.183 |
| 9FEH Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the STM957 inhibitor Deposited 2024-05-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
6225–6452（228 aa）
|
Not recorded | A1IB6 ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-pyridin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-cyano-~{N}-ethyl-4-methoxy-benzenesulfonamide × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；12.5% w/v PEG 4000, 20% w/v 1,2,6-hexanetriol;
100mM Gly-Gly/AMPD pH 8.5;
10mM spermine, 10mM spermidine, 10mM 1,4-diaminobutane, 10mM DL-ornithine
|
Resolution 1.99 Å R-free 0.230 |
| 9FHQ Crystal structure of SARS-CoV-2 Mpro in complex with RHTCR04 Deposited 2024-05-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1ICP ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-6-oxidanylidene-pyrimidin-5-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.1M HEPES pH7, 0.1M Calcium chloride dihydrate, 20% w/vPEG 6000, 10% v/vEthylene glycol
|
Resolution 1.70 Å R-free 0.201 |
| 9FW2 SARS CoV-2 nsp10 in complex with the ExoN domain from nsp14 Deposited 2024-06-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | ZN ZINC ION × 4 GOL GLYCEROL × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.04-0.24 M Amino acids, 0.1 M buffer system 2 (pH 7.5), 16-38% v/v precipitant mix 2.
|
Resolution 1.77 Å R-free 0.183 |
| 9FWH Crystal Structure of SARS-CoV-2 NSP10-ExoN in complex with VT00019 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | ZN ZINC ION × 4 A1IGQ (4R)-4-phenyl-1,2-thiazolidine 1,1-dioxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 24.50%w/v Morpheus Amino acids: 0.09M
|
Resolution 2.35 Å R-free 0.247 |
| 9FWI Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00025 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | A1IGP (3-oxidanylazetidin-1-yl)-phenyl-methanone × 1 ZN ZINC ION × 4 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 36.50%w/v Morpheus Amino acids: 0.09M
|
Resolution 1.53 Å R-free 0.199 |
| 9FWJ Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00079 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | ZN ZINC ION × 4 MG MAGNESIUM ION × 1 UYY 2-methoxybenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 27.50%w/v Morpheus Amino acids: 0.20M
|
Resolution 2.42 Å R-free 0.254 |
| 9FWK Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00123 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | ZN ZINC ION × 4 A1IGT (4S)-4-pyridin-4-ylpyrrolidin-2-one × 1 DMS DIMETHYL SULFOXIDE × 1 A1IGS (4R)-4-pyridin-4-ylpyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 36.50%w/v Morpheus Amino acids: 0.11M
|
Resolution 1.51 Å R-free 0.199 |
| 9FWL Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00167 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 ZN ZINC ION × 4 A1IGO 3-phenylthiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 36.50%w/v Morpheus Amino acids: 0.09M
|
Resolution 2.09 Å R-free 0.229 |
| 9FWM Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00180 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 A1IGR 1H-indole-3-carboxamide × 1 ZN ZINC ION × 4 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 36.50%w/v Morpheus Amino acids: 0.14M
|
Resolution 1.57 Å R-free 0.213 |
| 9FWN Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00219 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | ZN ZINC ION × 4 MG MAGNESIUM ION × 2 A1IGN 1-methyl-1-(phenylmethyl)urea × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 30.50%w/v Morpheus Amino acids: 0.20M
|
Resolution 1.87 Å R-free 0.231 |
| 9FWO Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00216 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | ZN ZINC ION × 4 A1IGM 1-methylpyrrole-2-carboxamide × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 27.50%w/v Morpheus Amino acids: 0.17M
|
Resolution 2.18 Å R-free 0.249 |
| 9FWP Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00198 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | ZN ZINC ION × 4 A1IGK N-methylbenzamide × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 21.50%w/v Morpheus Amino acids: 0.06M
|
Resolution 2.38 Å R-free 0.246 |
| 9FWQ Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00218 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | ZN ZINC ION × 4 A1IGJ 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 29.00%w/v Morpheus Amino acids: 0.20M
|
Resolution 2.32 Å R-free 0.260 |
| 9FWR Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00249 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | ZN ZINC ION × 4 A1IGL (4R)-4-phenyl-1,3-oxazolidin-2-one × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 23.00%w/v Morpheus Amino acids: 0.09M
|
Resolution 2.29 Å R-free 0.251 |
| 9FWS Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00258 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | MI7 7-METHOXY-1H-INDAZOLE × 1 DMS DIMETHYL SULFOXIDE × 1 ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 21.50%w/v Morpheus Amino acids: 0.11M
|
Resolution 1.43 Å R-free 0.213 |
| 9FWT Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00259 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | VSL methyl 4,5,6,7-tetrahydro-2H-indazole-3-carboxylate × 1 DMS DIMETHYL SULFOXIDE × 1 ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 32.00%w/v Morpheus Amino acids: 0.11M
|
Resolution 1.64 Å R-free 0.214 |
| 9FWU Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00421 Deposited 2024-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | A1IGI N,N-dimethyl-3-oxidanyl-benzamide × 1 ZN ZINC ION × 4 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 32.00%w/v Morpheus Amino acids: 0.11M
|
Resolution 1.43 Å R-free 0.201 |
| 9FX7 Crystal structure of Cryo2RT SARS-CoV-2 main protease at 294K Deposited 2024-07-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 SO4 SULFATE ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K
|
Resolution 2.28 Å R-free 0.244 |
| 9FZ4 SARS CoV-2 nsp10 in complex with theExoN domain from nsp14 Deposited 2024-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | ZN ZINC ION × 4 MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.04-0.24 M Amino acids, 0.1 M buffer system 2 (pH 7.5), 16-38% v/v precipitant mix 2.
|
Resolution 2.44 Å R-free 0.229 |
| 9FZK SARS CoV-2 nsp10 in complex with theExoN domain from nsp14 Deposited 2024-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
5926–6214（289 aa）
|
Not recorded | ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.04-0.24 M Amino acids, 0.1 M buffer system 2 (pH 7.5), 16-38% v/v precipitant mix 2
|
Resolution 1.30 Å R-free 0.185 |
| 9GNY SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and Caffeine Deposited 2024-09-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 20 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 CFF CAFFEINE × 1 SAM S-ADENOSYLMETHIONINE × 1 CL CHLORIDE ION × 1 ZN ZINC ION × 2 IMD IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.80 Å R-free 0.212 |
| 9GRP SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and beta-chloroethyl theophylline Deposited 2024-09-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 EDO 1,2-ETHANEDIOL × 21 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1IOQ 7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione × 1 ZN ZINC ION × 2 IMD IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 2.10 Å R-free 0.204 |
| 9GRQ SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline Deposited 2024-09-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | TEP THEOPHYLLINE × 1 EDO 1,2-ETHANEDIOL × 28 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 NA SODIUM ION × 2 SAM S-ADENOSYLMETHIONINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.85 Å R-free 0.191 |
| 9GS4 SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 54571130 Deposited 2024-09-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
6799–7096（298 aa）
Chain B
4271–4385（115 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 32 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 NA SODIUM ION × 4 A1IOL ~{N}-[(5~{S})-5-azanyl-6-[(3~{S},4~{S},6~{R})-3-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-4-methyl-4,6-bis(oxidanyl)azepan-1-yl]-6-oxidanylidene-hexyl]ethanamide × 2 SAM S-ADENOSYLMETHIONINE × 2 ZN ZINC ION × 4 IMD IMIDAZOLE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 2.00 Å R-free 0.222 |
| 9GTF SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 57256190 Deposited 2024-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 12 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 SAM S-ADENOSYLMETHIONINE × 1 A1IOV 7-[(3~{R},4~{R},6~{S})-1-[(2~{S})-2-azanyl-4-methyl-pentanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione × 1 ZN ZINC ION × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 2.28 Å R-free 0.222 |
| 9GUB SARS-CoV-2 Mac1 in complex with MCD-628 Deposited 2024-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1024–1192（169 aa）
|
Not recorded | A1IO2 (2~{S})-3-(1~{H}-indol-3-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；0.1 M CHES pH 9.5, 32% PEG (w/v) 3000
|
Resolution 1.10 Å R-free 0.175 |
| 9GUB SARS-CoV-2 Mac1 in complex with MCD-628 Deposited 2024-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1024–1192（169 aa）
|
Not recorded | A1IO2 (2~{S})-3-(1~{H}-indol-3-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；0.1 M CHES pH 9.5, 32% PEG (w/v) 3000
|
Resolution 1.10 Å R-free 0.175 |
| 9GUD SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 54570922 Deposited 2024-09-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 22 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1IO1 (3~{S})-3-azanyl-4-[(3~{R},4~{R},6~{S})-3-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-4-methyl-4,6-bis(oxidanyl)azepan-1-yl]-4-oxidanylidene-butanoic acid × 1 SAM S-ADENOSYLMETHIONINE × 1 CL CHLORIDE ION × 3 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 2.05 Å R-free 0.200 |
| 9GUE SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 57256189 Deposited 2024-09-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 19 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1IO0 7-[(3~{S},4~{S},6~{R})-1-[(2~{S})-2-azanyl-4-methyl-pentanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione × 1 SAM S-ADENOSYLMETHIONINE × 1 CL CHLORIDE ION × 1 ZN ZINC ION × 2 IMD IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.95 Å R-free 0.190 |
| 9GUF SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 54571106 Deposited 2024-09-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 25 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1IOZ 7-[(3~{S},4~{S},6~{R})-1-[3-(aminomethyl)phenyl]carbonyl-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione × 1 SAM S-ADENOSYLMETHIONINE × 1 CL CHLORIDE ION × 3 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.90 Å R-free 0.211 |
| 9GUY SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 54571098 Deposited 2024-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
6799–7096（298 aa）
Chain C
4254–4392（139 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 23 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 A1IOL ~{N}-[(5~{S})-5-azanyl-6-[(3~{S},4~{S},6~{R})-3-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-4-methyl-4,6-bis(oxidanyl)azepan-1-yl]-6-oxidanylidene-hexyl]ethanamide × 1 SAM S-ADENOSYLMETHIONINE × 1 CL CHLORIDE ION × 3 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 2.10 Å R-free 0.213 |
| 9GV2 Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor FP237 (compound 8p in publication) Deposited 2024-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1IPK (2S)-2-[2-(3-methoxyphenoxy)ethanoylamino]-4-methyl-N-[(2S)-3-oxidanylidene-1-phenyl-pentan-2-yl]pentanamide × 2 DMS DIMETHYL SULFOXIDE × 2 PEG DI(HYDROXYETHYL)ETHER × 2 EDO 1,2-ETHANEDIOL × 3 NA SODIUM ION × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；0.1M MMT (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3), pH 5.0, 25% w/v polyethylene glycol (PEG)1500
|
Resolution 2.56 Å R-free 0.281 |
| 9GWO SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 54571126 Deposited 2024-09-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 EDO 1,2-ETHANEDIOL × 14 NA SODIUM ION × 2 A1IQS 7-[(3~{S},4~{S},6~{R})-1-[(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)propanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione × 1 DMS DIMETHYL SULFOXIDE × 1 SAM S-ADENOSYLMETHIONINE × 1 ZN ZINC ION × 2 IMD IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 2.00 Å R-free 0.203 |
| 9H4B Crystal structure of SARS-CoV-2 Mpro in complex with GK-730 Deposited 2024-10-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ISK methyl 2-[(1S,2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propyl]-1,3-thiazole-4-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；294 K；0.02M Sodium potassium phosphate pH7.5, 20% w/v PEG 3350, 10% v/v Ethylene glycol
|
Resolution 1.90 Å R-free 0.231 |
| 9HBQ SARS-CoV-2 Main Protease complexed with (1R)-N-(3-chlorophenyl)-3-oxo-indane-1-carboxamide Deposited 2024-11-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 A1ITO (1~{R})-~{N}-(3-chlorophenyl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.2M NaFORMATE, 20% PEG 3350
then soaking with inhibitor (in DSMO) and cryoprotected with 10% glycerol
|
Resolution 1.79 Å R-free 0.211 |
| 9HC1 SARS-CoV-2 Main Protease complexed with (1R)-N-(3-chlorophenyl)-3-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]indane-1-carboxamide Deposited 2024-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1ITP (1~{R})-~{N}-(3-chlorophenyl)-3-oxidanylidene-~{N}-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,2-dihydroindene-1-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 3 GOL GLYCEROL × 1 NA SODIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.2M NaFORMATE pH7.5, 20% PEG 3350 then soaking with inhibitor (DMSO) and cryo-protected with 10% Glycerol
|
Resolution 1.49 Å R-free 0.220 |
| 9HD8 SARS-CoV-2 Main Protease in complex with with (1R)-N-(3-chlorophenyl)-N-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-3-oxo-indane-1-carboxamide Deposited 2024-11-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1ITV (1~{R})-~{N}-[4-[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-5-yl]phenyl]-~{N}-(3-chlorophenyl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide × 2 NA SODIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.2 M Potassium chloride 20% (w/v) PEG 3350
|
Resolution 1.70 Å R-free 0.221 |
| 9HDC SARS-CoV-2 Main Protease in complex with (3S)-3-[(3R)-3-phenylpiperidine-1-carbonyl]indan-1-one Deposited 2024-11-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 A1ITW (3~{S})-3-[(3~{R})-3-phenylpiperidin-1-yl]carbonyl-2,3-dihydroinden-1-one × 2 FMT FORMIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；0.2 M sodium formate, 20% PEG 3350. Then soaking with inhibitor (DMSO) and cryo-protection with glycerol (10%).
|
Resolution 1.79 Å R-free 0.229 |
| 9HDJ SARS-CoV-2 Main Protease in complex with (3R)-3-[(3R)-4-benzyl-3-phenyl-piperidine-1-carbonyl]indan-1-one Deposited 2024-11-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1IT1 (3~{R})-3-[(3~{R})-3-phenyl-4-(phenylmethyl)piperazin-1-yl]carbonyl-2,3-dihydroinden-1-one × 2 FMT FORMIC ACID × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.2 M sodium formate, 20% PEG 3350 then soaked with the inhibitor (DMSO) and cryo-protection with glycerol (10%)
|
Resolution 2.05 Å R-free 0.281 |
| 9HDN SARS-CoV-2 Main Protease in complex with (1R)-3-oxo-N-[2-oxo-2-(N-phenylanilino)ethyl]indane-1-carboxamide Deposited 2024-11-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1IT2 (1~{R})-~{N}-[2-(diphenylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,2-dihydroindene-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；0.2M Calcium Chloride, 0.1 Hepes pH7.5, 30% (w/v) PEG4000
Cryo-protection with glycerol (10%)
|
Resolution 1.77 Å R-free 0.214 |
| 9HDN SARS-CoV-2 Main Protease in complex with (1R)-3-oxo-N-[2-oxo-2-(N-phenylanilino)ethyl]indane-1-carboxamide Deposited 2024-11-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | A1IT2 (1~{R})-~{N}-[2-(diphenylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,2-dihydroindene-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；0.2M Calcium Chloride, 0.1 Hepes pH7.5, 30% (w/v) PEG4000
Cryo-protection with glycerol (10%)
|
Resolution 1.77 Å R-free 0.214 |
| 9HFX Crystal structure of SARS CoV-2 3CLpro (Mpro) with ALG-097558 Deposited 2024-11-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3569（306 aa）
Fragment：NONE
|
Not recorded | A1IUN (1~{S},2~{S},3~{S},6~{R},7~{R})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-4-[(2~{S})-2-[[2-chloranyl-2,2-bis(fluoranyl)ethanoyl]amino]-3,3-dimethyl-butanoyl]-4-azatricyclo[5.2.1.0^{2,6}]decane-3-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；PCB, PEG 1500
|
Resolution 1.96 Å R-free 0.243 |
| 9HFY Crystal structure of SARS CoV-2 3CLpro (Mpro) with ALG-097078 Deposited 2024-11-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：NONE
Chain B
3264–3569（306 aa）
Fragment：NONE
|
Not recorded | A1IUM (3~{S},3~{a}~{S},6~{a}~{R})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonyl]-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide × 2 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.25；293 K；PEG 2000 MME, Bis-Tris
|
Resolution 1.28 Å R-free 0.190 |
| 9I1S Crystal structure of the SARS-CoV-2 helicase NSP13 in complex with myricetin Deposited 2025-01-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5326–5925（600 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8000, 0.05 M Na HEPES, 0.05 M MOPS, 0.03 M Sodium nitrate, 0.03 M Sodium phosphate dibasic, 0.03 M Ammonium sulfate, 9 % MPD
|
Resolution 2.09 Å R-free 0.241 |
| 9I1S Crystal structure of the SARS-CoV-2 helicase NSP13 in complex with myricetin Deposited 2025-01-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5326–5925（600 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID × 1 MYC 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8000, 0.05 M Na HEPES, 0.05 M MOPS, 0.03 M Sodium nitrate, 0.03 M Sodium phosphate dibasic, 0.03 M Ammonium sulfate, 9 % MPD
|
Resolution 2.09 Å R-free 0.241 |
| 9I4V Crystal structure of the SARS-CoV-2 helicase NSP13 Deposited 2025-01-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8000, 0.05 M Na HEPES, 0.05 M MOPS, 0.03 M Sodium nitrate, 0.03 M Sodium phosphate dibasic, 0.03 M Ammonium sulfate, 9 % MPD
|
Resolution 2.33 Å R-free 0.254 |
| 9I4V Crystal structure of the SARS-CoV-2 helicase NSP13 Deposited 2025-01-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8000, 0.05 M Na HEPES, 0.05 M MOPS, 0.03 M Sodium nitrate, 0.03 M Sodium phosphate dibasic, 0.03 M Ammonium sulfate, 9 % MPD
|
Resolution 2.33 Å R-free 0.254 |
| 9I51 Crystal structure of the SARS-CoV-2 helicase NSP13 in complex with ADP Deposited 2025-01-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 ADP ADENOSINE-5'-DIPHOSPHATE × 2 PO4 PHOSPHATE ION × 1 MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8000, 0.05 M Na HEPES, 0.05 M MOPS, 0.03 M Sodium nitrate, 0.03 M Sodium phosphate dibasic, 0.03 M Ammonium sulfate, 9 % MPD
|
Resolution 1.82 Å R-free 0.202 |
| 9I51 Crystal structure of the SARS-CoV-2 helicase NSP13 in complex with ADP Deposited 2025-01-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 ADP ADENOSINE-5'-DIPHOSPHATE × 1 PO4 PHOSPHATE ION × 2 MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8000, 0.05 M Na HEPES, 0.05 M MOPS, 0.03 M Sodium nitrate, 0.03 M Sodium phosphate dibasic, 0.03 M Ammonium sulfate, 9 % MPD
|
Resolution 1.82 Å R-free 0.202 |
| 9I53 Crystal structure of the SARS-CoV-2 helicase NSP13 in complex with ATP Deposited 2025-01-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 ATP ADENOSINE-5'-TRIPHOSPHATE × 2 PO4 PHOSPHATE ION × 1 MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8000, 0.05 M Na HEPES, 0.05 M MOPS, 0.03 M Sodium nitrate, 0.03 M Sodium phosphate dibasic, 0.03 M Ammonium sulfate, 9 % MPD
|
Resolution 1.92 Å R-free 0.229 |
| 9I53 Crystal structure of the SARS-CoV-2 helicase NSP13 in complex with ATP Deposited 2025-01-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5325–5925（601 aa）
|
Not recorded | ZN ZINC ION × 3 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 PO4 PHOSPHATE ION × 2 MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；16 % Ethylene Glycol, 8 % PEG 8000, 0.05 M Na HEPES, 0.05 M MOPS, 0.03 M Sodium nitrate, 0.03 M Sodium phosphate dibasic, 0.03 M Ammonium sulfate, 9 % MPD
|
Resolution 1.92 Å R-free 0.229 |
| 9I81 SARS-CoV-2 RdRp bound to a stack of three HeE1-2Tyr molecules Deposited 2025-02-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3940（81 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | 6CJ N-[8-(cyclohexyloxy)-1-oxo-2-phenyl-1H-pyrido[2,1-b][1,3]benzothiazole-4-carbonyl]-L-tyrosine × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.98 Å |
| 9IKZ SARS-CoV-2 E-RTC bound to pRNA-nsp9 and GDP-BeF3- Deposited 2024-06-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 7 PDB declaration: nonameric |
Chain A
4393–5323（931 aa）
Chain B
3948–4134（187 aa）
Chain D
3948–4134（187 aa）
Chain E
5325–5917（593 aa）
Chain F
5325–5917（593 aa）
Chain G
4141–4253（113 aa）
Fragment：UNP RESIDUES 4141-4253
|
Not recorded | ZN ZINC ION × 8 GDP GUANOSINE-5'-DIPHOSPHATE × 1 BEF BERYLLIUM TRIFLUORIDE ION × 1 MG MAGNESIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.14 Å |
| 9IMK SARS-CoV-2 Replication-Transcription Complex has a dimer architecture (dRTC) in post-capping state Deposited 2024-07-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 14 PDB declaration: octadecameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain D
3943–4140（198 aa）
Chain E
5325–5925（601 aa）
Chain F
5325–5925（601 aa）
Chain G
4141–4253（113 aa）
Chain H
4393–5324（932 aa）
Chain I
3943–4140（198 aa）
Chain K
3943–4140（198 aa）
Chain L
5325–5925（601 aa）
Chain M
5325–5925（601 aa）
Chain N
4141–4253（113 aa）
|
Not recorded | ZN ZINC ION × 16 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 4.01 Å |
| 9IMM SARS-CoV-2 Replication-Transcription Complex has a dimer architecture (local dRTC) in post-capping state Deposited 2024-07-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 7 PDB declaration: undecameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain D
3943–4140（198 aa）
Chain E
5325–5925（601 aa）
Chain F
5325–5925（601 aa）
Chain G
4141–4253（113 aa）
|
Not recorded | ZN ZINC ION × 8 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.22 Å |
| 9J19 The crystal structure of COVID-19 main protease in complex with an inhibitor minocycline Deposited 2024-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3268–3562（295 aa）
Chain B
3268–3562（295 aa）
|
Not recorded | MIY (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；24% PEG 4000, 100 mM HEPES, PH 7.5, 3% DMSO
|
Resolution 2.70 Å R-free 0.314 |
| 9JGX Crystal structure of SARS-Cov-2 main protease E166N mutant in complex with Ibuzatrelvir Deposited 2024-09-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3567（302 aa）
|
Mutation：E166N | YDL N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.12~0.21M PEG3350,20%~24%Na2SO4
|
Resolution 2.07 Å R-free 0.272 |
| 9JGY Crystal structure of SARS-Cov-2 main protease E166R mutant in complex with Ibuzatrelvir Deposited 2024-09-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3567（302 aa）
|
Mutation：E166R | YDL N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.12~0.21M PEG3350,20%~24%Na2SO4
|
Resolution 1.92 Å R-free 0.245 |
| 9JJ7 The crystal structure of SARS-CoV-2 NSP5 in complex with eIF4G2 Deposited 2024-09-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.1 M MES pH 5.6, 7% PEG 6000, and 6% dimethyl sulfoxide (DMSO)
|
Resolution 1.80 Å R-free 0.212 |
| 9KGJ Discovery of an orally bioavailable reversible covalent SARS-CoV-2 Mpro inhibitor with pan-coronavirus activity Deposited 2024-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1L7M cyclopropylcarbamic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；4% v/v TacsimateTM pH 5.0, 12% w/v Polyethylene glycol 3,350
|
Resolution 1.37 Å R-free 0.248 |
| 9KGN Discovery of an orally bioavailable reversible covalent SARS-CoV-2 Mpro inhibitor with pan-coronavirus activity Deposited 2024-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.02 M Citric acid, 0.08 M BIS-TRIS propane pH 8.8, 16% w/v Polyethylene glycol 3,350
|
Resolution 1.89 Å R-free 0.226 |
| 9KGQ Discovery of an orally bioavailable reversible covalent SARS-CoV-2 Mpro inhibitor with pan-coronavirus activity Deposited 2024-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；4% v/v TacsimateTM pH 6.0, 12% w/v Polyethylene glycol 3,350
|
Resolution 1.50 Å R-free 0.233 |
| 9KGR Discovery of an orally bioavailable reversible covalent SARS-CoV-2 Mpro inhibitor with pan-coronavirus activity Deposited 2024-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1L7M cyclopropylcarbamic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M Magnesium sulfate heptahydrate,
|
Resolution 1.47 Å R-free 0.208 |
| 9KGS Discovery of an orally bioavailable reversible covalent SARS-CoV-2 Mpro inhibitor with pan-coronavirus activity Deposited 2024-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1L7M cyclopropylcarbamic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M Sodium malonate pH 6.0, 20% w/v Polyethylene glycol 3,350
|
Resolution 2.20 Å R-free 0.236 |
| 9KH0 Crystal structure of SARS-Cov-2 main protease S46F mutant in complex with S217622 Deposited 2024-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3265–3564（300 aa）
Chain B
3265–3564（300 aa）
|
Mutation：S46F Mutation：S46F | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20~24%PEG3350,0.12~0.21M sodium sulfate;
|
Resolution 1.76 Å R-free 0.241 |
| 9KH1 Crystal structure of SARS-Cov-2 main protease V186F mutant in complex with S217622 Deposited 2024-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3564（299 aa）
Chain B
3266–3564（299 aa）
|
Mutation：V186F Mutation：V186F | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20~24%PEG3350,0.12~0.21M sodium sulfate;
|
Resolution 1.51 Å R-free 0.225 |
| 9KH3 Crystal structure of SARS-Cov-2 main protease Y54C mutant in complex with S217622 Deposited 2024-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3564（299 aa）
Chain B
3266–3564（299 aa）
|
Mutation：Y54C Mutation：Y54C | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20~24%PEG3350,0.12~0.21M sodium sulfate;
|
Resolution 1.49 Å R-free 0.221 |
| 9KR5 Crystal structure of SARS-CoV-2 main protease in complex with compound 3 Deposited 2024-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3565（302 aa）
|
Mutation：P3395H | A1EGN (6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-[(3~{S})-oxolan-3-yl]oxypyridin-3-yl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazinane-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；0.1 MES (pH 5.0-5.6) with polyethylene glycol (PEG) 6,000 (9-11% w/v)
|
Resolution 1.92 Å R-free 0.230 |
| 9KSH Crystal structure of SARS-CoV-2 main protease in complex with compound 1 Deposited 2024-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3565（302 aa）
|
Mutation：P132H | A1EGQ 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；0.1 MES (pH 5.0-5.6) with polyethylene glycol (PEG) 6,000 (9-11% w/v)
|
Resolution 1.91 Å R-free 0.232 |
| 9KSI Crystal Structure of SARS-CoV-2 main protease in complex with compound 5 Deposited 2024-11-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | A1EGP (6E)-1-[[5-chloranyl-4-fluoranyl-2-(4-fluoranylphenoxy)phenyl]methyl]-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methoxypyridin-3-yl)-1,3,5-triazinane-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；0.1 MES (pH 5.0-5.6) with polyethylene glycol (PEG) 6,000 (9-11% w/v)
|
Resolution 2.30 Å R-free 0.243 |
| 9KSJ Crystal structure of SARS-CoV-2 main protease in complex with compound 8 Deposited 2024-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3564（301 aa）
|
Mutation：P132H | A1EGR 3-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；0.1 MES (pH 5.0-5.6) with polyethylene glycol (PEG) 6,000 (9-11% w/v)
|
Resolution 1.67 Å R-free 0.189 |
| 9KSK Crystal structure of SARS-CoV-2 main protease in complex with compound 10 Deposited 2024-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3564（301 aa）
Chain B
3264–3564（301 aa）
|
Not recorded | A1EGS 4-[4-chloranyl-2-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-benzenecarbonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；0.1 MES (pH 5.0-5.6) with polyethylene glycol (PEG) 6,000 (9-11% w/v)
|
Resolution 2.45 Å R-free 0.307 |
| 9L09 SARS-CoV-2 C-RTC with 13-TP Deposited 2024-12-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.90 Å |
| 9L13 The crystal structure of SARS-CoV-2 Main protease in complex with an iso-quinoline-derived inhibitor FD6-31 Deposited 2024-12-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3564（301 aa）
|
Not recorded | A1EH0 (5-chloranylspiro[1~{H}-2-benzofuran-3,4'-piperidine]-1'-yl)-isoquinolin-4-yl-methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289.15 K；0.1 M Bis-Tris 6.5, 20% PEG5000MME
|
Resolution 1.96 Å R-free 0.233 |
| 9LGQ The crystal structure of SARS-CoV-2 NSP5 in complex with PTBP1 Deposited 2025-01-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.1 M MES pH 5.6, 7% PEG 6000, and 6% dimethyl sulfoxide (DMSO)
|
Resolution 1.82 Å R-free 0.218 |
| 9LLL compound 25 and SARS-CoV-2 Mpro Deposited 2025-01-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1EK4 1-[[2-[5-(aminomethyl)thiophen-2-yl]oxy-5-chloranyl-4-fluoranyl-phenyl]methylidene]-6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-1$l^{4},3,5-triazinane-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；289.15 K；PEG 6000, MES
|
Resolution 2.40 Å R-free 0.282 |
| 9LVR Crystal structure of SARS-CoV-2 3CL protease in complex with compound 1 Deposited 2025-02-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1L7P 6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridin-3-yl)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.02 M Sodium/potassium phosphate 0.1 M Bis-Tris propane 7.5 20 % w/v PEG 3350
|
Resolution 2.20 Å R-free 0.268 |
| 9LZM Crystal structure of SARS-Cov-2 main protease in complex with Pomotrelvir Deposited 2025-02-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3566（301 aa）
Chain B
3266–3566（301 aa）
|
Not recorded | ZQB Pomotrelvir bound form × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.1M HEPES 7.5, 20% PEG 10000
|
Resolution 1.94 Å R-free 0.240 |
| 9LZP Crystal structure of SARS-Cov-2 main protease P132H mutant in complex with Pomotrelvir Deposited 2025-02-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3561（296 aa）
Chain B
3266–3561（296 aa）
|
Mutation：P132H Mutation：P132H | ZQB Pomotrelvir bound form × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M BICINE pH 8.5, 20% w/v Polyethylene glycol 10,000
|
Resolution 1.97 Å R-free 0.265 |
| 9M29 Crystal Structure of the SARS-CoV-2 (COVID-19) main protease with inhibitor AD05 Deposited 2025-02-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289.15 K；0.1M Bis-Tris pH 6.5, 18% (v/v) PEG 3350
|
Resolution 1.97 Å R-free 0.216 |
| 9M2U Crystal Structure of the SARS-CoV-2 (COVID-19) main protease with inhibitor AD06 Deposited 2025-02-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289.15 K；0.1M Bis-Tris pH6.5, 18% (v/v) PEG 3350
|
Resolution 1.97 Å R-free 0.316 |
| 9M2V Crystal Structure of the SARS-CoV-2 (COVID-19) main protease with inhibitor MC12 Deposited 2025-02-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1L8G [2-[methyl(phenyl)amino]-1,3-thiazol-4-yl]methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289.15 K；0.1M Bis-Tris pH6.5, 18% (v/v) PEG 3350
|
Resolution 1.97 Å R-free 0.250 |
| 9M48 Cryo-EM structure of 6:1 nsp15/dsRNA complex Deposited 2025-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Mutation：H6686A Mutation：H6686A Mutation：H6686A Mutation：H6686A Mutation：H6686A Mutation：H6686A | CO COBALT (II) ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.60 Å |
| 9M49 Cryo-EM structure of 6:2 nsp15/dsRNA complex Deposited 2025-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 6 PDB declaration: decameric |
Chain A
6453–6798（346 aa）
Chain B
6453–6798（346 aa）
Chain C
6453–6798（346 aa）
Chain D
6453–6798（346 aa）
Chain E
6453–6798（346 aa）
Chain F
6453–6798（346 aa）
|
Mutation：H6686A Mutation：H6686A Mutation：H6686A Mutation：H6686A Mutation：H6686A Mutation：H6686A | CO COBALT (II) ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.78 Å |
| 9M6R Crystal structure of SARS-Cov-2 main protease E166N mutant in complex with Pomotrelvir Deposited 2025-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3564（299 aa）
Chain B
3266–3564（299 aa）
|
Mutation：E166N Mutation：E166N | ZQB Pomotrelvir bound form × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.12~0.21M PEG3350,20%~24%Na2SO4
|
Resolution 1.94 Å R-free 0.223 |
| 9M6S Crystal structure of SARS-Cov-2 main protease E166R mutant in complex with Pomotrelvir Deposited 2025-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3265–3564（300 aa）
Chain B
3265–3564（300 aa）
|
Mutation：E166R Mutation：E166R | ZQB Pomotrelvir bound form × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.12~0.21M PEG3350,20%~24%Na2SO4
|
Resolution 2.28 Å R-free 0.271 |
| 9M6T Crystal structure of SARS-Cov-2 main protease H163A mutant in complex with Pomotrelvir Deposited 2025-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3267–3563（297 aa）
Chain B
3267–3563（297 aa）
|
Mutation：H163A Mutation：H163A | ZQB Pomotrelvir bound form × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.1M Na2SO4,24% PEG3350
|
Resolution 1.98 Å R-free 0.230 |
| 9M6U Crystal structure of SARS-Cov-2 main protease M49I mutant in complex with Pomotrelvir Deposited 2025-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3564（299 aa）
Chain B
3266–3564（299 aa）
|
Mutation：M49I Mutation：M49I | ZQB Pomotrelvir bound form × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.12M-0.21M Na2SO4, 20%-24% PEG3350
|
Resolution 1.95 Å R-free 0.227 |
| 9M6V Crystal structure of SARS-Cov-2 main protease V186F mutant in complex with Pomotrelvir Deposited 2025-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3266–3564（299 aa）
Chain B
3266–3564（299 aa）
|
Not recorded | ZQB Pomotrelvir bound form × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2M Na2SO4, 20%PEG3350
|
Resolution 1.97 Å R-free 0.259 |
| 9M8Z The complex structure of Plpro and Frag7 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 A1EM6 4-phenylpiperidin-4-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 1.84 Å R-free 0.243 |
| 9M90 The complex structure of Plpro and Frag13 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 CL CHLORIDE ION × 2 A1EM7 2,4-dimethyl-1,3-thiazole-5-carboxylic acid × 2 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 2 MLI MALONATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 2.03 Å R-free 0.243 |
| 9M91 The complex structure of Plpro and Frag29 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 CL CHLORIDE ION × 2 BZX 1,3-benzodioxol-5-ol × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 2.30 Å R-free 0.225 |
| 9M92 The complex structure of Plpro and Frag33 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 YRL 4-(2-hydroxyethyl)phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 2.20 Å R-free 0.209 |
| 9M93 The complex structure of Plpro and Frag44 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 FB2 benzenesulfonamide × 2 MLI MALONATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 1.84 Å R-free 0.283 |
| 9M94 The complex structure of Plpro and Frag102 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 A1EM8 1,3-thiazol-5-ylmethanamine × 2 MLI MALONATE ION × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 1.74 Å R-free 0.222 |
| 9M95 The complex structure of Plpro and Frag124 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 A1EM9 [4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine × 2 MLI MALONATE ION × 2 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 1.74 Å R-free 0.209 |
| 9M96 The complex structure of Plpro and Frag164 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 CL CHLORIDE ION × 4 A1ENA 6-morpholin-4-ylpyridazin-3-amine × 4 MLI MALONATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 1.78 Å R-free 0.216 |
| 9M97 The complex structure of Plpro and Frag170 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 A1ENB 4-(pyrazol-1-ylmethyl)aniline × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 2.43 Å R-free 0.263 |
| 9M99 The complex structure of Plpro and Frag200 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | A1EE6 N-[(4-fluorophenyl)methyl]-4-oxidanyl-butanamide × 4 MLI MALONATE ION × 2 ZN ZINC ION × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 2.28 Å R-free 0.235 |
| 9M9A The complex structure of Plpro and Frag209 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 9VQ [4-(pyrazol-1-ylmethyl)phenyl]methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 2.36 Å R-free 0.237 |
| 9M9B The complex structure of Plpro and Frag299 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 A1ENC 1-[6-(furan-2-yl)pyridin-3-yl]-~{N}-methyl-methanamine × 2 MLI MALONATE ION × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 1.71 Å R-free 0.271 |
| 9M9C The complex structure of Plpro and Frag368 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 CL CHLORIDE ION × 2 A1END 5-fluoranyl-4-sulfanylidene-1~{H}-pyrimidin-2-one × 2 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 2 MLI MALONATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 1.91 Å R-free 0.193 |
| 9M9J The complex structure of Plpro and Frag443 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 A1ENE 4,5-bis(chloranyl)-2-methyl-pyridazin-3-one × 2 MLI MALONATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 2.01 Å R-free 0.237 |
| 9M9K The complex structure of Plpro and Frag464 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 A1ENF 5-azanyl-1-methyl-3~{H}-indol-2-one × 2 MLI MALONATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 1.87 Å R-free 0.226 |
| 9M9L The complex structure of Plpro and Frag712 Deposited 2025-03-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 CL CHLORIDE ION × 4 A1ENG 3-(trifluoromethyl)-1,4-dihydropyrazol-5-one × 2 MLI MALONATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 2.07 Å R-free 0.210 |
| 9MA9 The complex structure of Plpro and Frag762 Deposited 2025-03-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 CL CHLORIDE ION × 4 A1ENJ 3-azanyl-4-methyl-benzoic acid × 2 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 2 MLI MALONATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；277 K；1.6 M Sodium Malonate Dibasic Monohydrate pH 6.0
|
Resolution 2.20 Å R-free 0.220 |
| 9MAA The complex structure of Plpro and Frag794 Deposited 2025-03-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 A1ENK methyl 3-chloranyl-6-oxidanylidene-1~{H}-pyridazine-5-carboxylate × 2 MLI MALONATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 2.38 Å R-free 0.233 |
| 9MAB The complex structure of Plpro and Frag747 Deposited 2025-03-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 A1EHF 4-methylthiophene-2-carboxamide × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；1.6 M Sodium Malonate Dibasic Monohydrate pH 6.0
|
Resolution 2.18 Å R-free 0.228 |
| 9MAC The complex structure of Plpro and Frag746 Deposited 2025-03-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 A1AYY [6-(pyrrolidin-1-yl)pyridin-2-yl]methanol × 2 MLI MALONATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
pH=6.0
|
Resolution 1.99 Å R-free 0.204 |
| 9MAF The crystal structure of Plpro and Frag 550 Deposited 2025-03-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 CL CHLORIDE ION × 4 MLI MALONATE ION × 2 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 2 DJP 5-fluoropyrimidin-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；1.6 M Sodium Malonate Dibasic Monohydrate pH 6.0
|
Resolution 2.04 Å R-free 0.216 |
| 9MAJ The complex structure of Plpro and Frag642 Deposited 2025-03-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 E5X 4-(hydroxymethyl)benzoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；1.6 M Sodium Malonate Dibasic Monohydrate pH 6.0
|
Resolution 2.65 Å R-free 0.279 |
| 9MAL The complex structure of Plpro and Frag642 Deposited 2025-03-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 CL CHLORIDE ION × 4 8K2 5-chloranylthiophene-2-sulfonamide × 2 MLI MALONATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
pH 6.0
|
Resolution 2.15 Å R-free 0.221 |
| 9MAM The complex structure of Plpro and Frag676 Deposited 2025-03-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1565–1879（315 aa）
|
Not recorded | ZN ZINC ION × 2 A1ENH (2-pyrrolidin-1-ylpyridin-4-yl)methanol × 2 MLI MALONATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；277 K；1.6 M Sodium Malonate Dibasic Monohydrate
|
Resolution 1.81 Å R-free 0.204 |
| 9MCO Crystal structure of SARS-Cov-2 main protease E166N mutant in complex with Leritrelvir Deposited 2025-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Mutation：E3429N Mutation：E3429N | A1EN0 (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M BICINE pH 8.5, 20% w/v Polyethylene glycol 10,000
|
Resolution 1.81 Å R-free 0.259 |
| 9MEI Crystal Structure of SARS-CoV-2 Mpro mutant L50F E166V with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2024-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：L50F E166V Mutation：L50F E166V | DMS DIMETHYL SULFOXIDE × 1 V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.84 Å R-free 0.219 |
| 9MLJ X-ray structure of SARS-CoV-2 main protease covalently bound to compound GRL-050-23 at 1.6 A Deposited 2024-12-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 2 A1BMU (3S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-7-fluoro-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；20% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/ml
|
Resolution 1.60 Å R-free 0.179 |
| 9MRU Structural Asymmetry in SARS-CoV-2 Nsp15 Hexamer Important for Catalytic Activity Deposited 2025-01-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6797（345 aa）
Chain B
6453–6797（345 aa）
Chain C
6453–6797（345 aa）
Chain D
6453–6797（345 aa）
Chain E
6453–6797（345 aa）
Chain F
6453–6797（345 aa）
|
Mutation：E267Q Mutation：E267Q Mutation：E267Q Mutation：E267Q Mutation：E267Q Mutation：E267Q | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 7.5；277 K；100 mM HEPES-NaOH, pH 7.5, 200 mM calcium acetate, 8% (w/v) PEG 8000
|
Resolution 3.00 Å R-free 0.211 |
| 9MRW Functional Implications of Hexameric Dynamics in SARS-CoV-2 Nsp15 Deposited 2025-01-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6453–6797（345 aa）
Chain B
6453–6797（345 aa）
|
Mutation：E267Q Mutation：E267Q | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 7.5；298 K；100 mM HEPES-NaOH, pH 7.5, 200 mM calcium acetate, 8% (w/v) PEG 8000
|
Resolution 3.00 Å R-free 0.193 |
| 9MRY Functional Implications of HexamericDynamics in SARS-CoV-2 Nsp15 Deposited 2025-01-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
6453–6797（345 aa）
Chain B
6453–6797（345 aa）
Chain C
6453–6797（345 aa）
Chain D
6453–6797（345 aa）
Chain E
6453–6797（345 aa）
Chain F
6453–6797（345 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 5.5；295 K；NendoU protein 75 mg/ml (20 mM HEPES pH 7.5, 150mM NaCl, 1mM TCEP) is added to the precipitant solution (100mM Na Citrate pH 5.5, 20% PEG 1000, 20% 2-Methyl-2,4-pentanediol (MPD)) in a 1:7 protein:precipitant ratio with agitation at 295K overnight.
|
Resolution 3.00 Å R-free 0.228 |
| 9MVM Crystal Structure of SARS-CoV-2 Main Protease (Mpro)in Complex with Inhibitor AVI-3318 Deposited 2025-01-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3259–3569（311 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1BTM 1-[(4-chlorothiophen-2-yl)methyl]-3-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]-1,3-diazinane-2,4-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% w/v polyethylene glycol 8000, 100mM Tris pH 7.4
|
Resolution 1.96 Å R-free 0.244 |
| 9MVO Crystal Structure of SARS-CoV-2 Main Protease (Mpro) in Complex with Inhibitor AVI-4692 Deposited 2025-01-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1BVT (3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)-1-(prop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione × 2 A1BTO (3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)-1-(prop-2-yn-1-yl)pyrimidine-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% w/v polyethylene glycol 8000, 100 mM Tris pH 7.4
|
Resolution 1.84 Å R-free 0.216 |
| 9MVP Crystal Structure of SARS-CoV-2 Main Protease (Mpro)in Complex with Inhibitor AVI-4516 Deposited 2025-01-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1BTP (3M,5P)-5-(1H-1,2,3-benzotriazol-1-yl)-3-(isoquinolin-4-yl)-6-methyl-1-(prop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione × 2 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24% w/v polyethylene glycol 8000, 100 mM Tris pH 7.4
|
Resolution 2.35 Å R-free 0.253 |
| 9MVQ Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant Q192T in Complex with Inhibitor AVI-4303 Deposited 2025-01-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 A1BTN (3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)pyrimidine-2,4(1H,3H)-dione × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24% w/v polyethylene glycol 8000, 100 mM Tris pH 7.4
|
Resolution 1.57 Å R-free 0.199 |
| 9N5Q X-ray structure of SARS-CoV-2 main protease M49I covalently bound to inhibitor GRL-051-22 at 1.50 A Deposited 2025-02-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：M49I | A1BFE (3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL
|
Resolution 1.50 Å R-free 0.164 |
| 9N6F X-ray structure of SARS-CoV-2 main protease M165I covalently bound to inhibitor GRL-051-22 at 1.90 A Deposited 2025-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：M165I | A1BFE (3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide × 2 NA SODIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；16% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.16 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL
|
Resolution 1.90 Å R-free 0.216 |
| 9N6J Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease Mutant D48Y, P168 Deletion Deposited 2025-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：D48Y | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；15-17 % PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 1.85 Å R-free 0.221 |
| 9N6L Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease Mutant D48Y, P168 Deletion in Complex with GC373 Deposited 2025-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：D48Y | K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；15-17 % PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 2.20 Å R-free 0.224 |
| 9N6M Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease Mutant D48Y, P168 Deletion in Complex with Nirmatrelvir Deposited 2025-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：D48Y | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；15-17 % PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 2.00 Å R-free 0.221 |
| 9N6N Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease Mutant D48Y, P168 Deletion in Complex with Pomotrelvir Deposited 2025-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：D48Y | ZQB Pomotrelvir bound form × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；15-17 % PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 1.85 Å R-free 0.218 |
| 9N6P Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease Mutant D48Y, P168 Deletion in Complex with Ensitrelvir Deposited 2025-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：D48Y | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；15-17 % PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 1.90 Å R-free 0.199 |
| 9N6R Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease in Complex with Ensitrelvir Deposited 2025-02-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | 7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；287 K；15-17 % PEG3350, 0.1 M Bis-Tris pH 6.5
|
Resolution 1.70 Å R-free 0.202 |
| 9N99 SARS-CoV-2 Main protease in complex with AVI-8122 Deposited 2025-02-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1BWH N-[(2S)-3-cyclopropyl-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)-1-oxopropan-2-yl]-7-fluoro-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291.15 K；0.1 M HEPES pH 7.0, 20% PEG6000, 0.2 M NH4Cl
|
Resolution 2.00 Å R-free 0.230 |
| 9N9B X-ray structure of SARS-CoV-2 main protease V186F covalently bound to inhibitor GRL-051-22 at 1.60 A Deposited 2025-02-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：V186F | A1BFE (3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL
|
Resolution 1.60 Å R-free 0.185 |
| 9NAZ Structure of SARS-CoV-2 NSP14 bound to N-((4-vinylthiazol-2-yl)methyl)-1H-pyrazole-3-carboxamide Deposited 2025-02-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 A1BX0 N-[(4-ethenyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；Crystals appeared after two weeks when mixed 1:1 ratio with mother liquor containing sodium phosphate monobasic (1.26M to 1.61M) and potassium phosphate dibasic (0.14M to 0.24M). Ligand was soaked for at least 1 hour at a final concentration between 10-50 mM (10% DMSO).
|
Resolution 2.30 Å R-free 0.240 |
| 9NFP Structure of SARS-CoV-2 NSP14 bound to N-((4-cyclopropylthiazol-2-yl)methyl)-1H-pyrazole-3-carboxamide Deposited 2025-02-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 A1BXZ N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Crystals appeared after two weeks when mixed 1:1 ratio with mother liquor containing sodium phosphate monobasic (1.26M to 1.61M) and potassium phosphate dibasic (0.14M to 0.24M). Ligand was soaked for at least 1 hour at a final concentration between 10-50 mM (10% DMSO).
|
Resolution 2.30 Å R-free 0.231 |
| 9NHA Structure of SARS-CoV-2 NSP14 bound to N-((4-isopropylthiazol-2-yl)methyl)-1H-pyrazole-3-carboxamide Deposited 2025-02-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 A1BX5 N-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-1H-pyrazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Crystals appeared after two weeks when mixed 1:1 ratio with mother liquor containing sodium phosphate monobasic (1.26M to 1.61M) and potassium phosphate dibasic (0.14M to 0.24M). Ligand was soaked for at least 1 hour at a final concentration between 10-50 mM (10% DMSO)
|
Resolution 2.30 Å R-free 0.268 |
| 9NHU Structure of SARS-CoV-2 NSP14 bound to 5-(((cyclopropylmethyl)amino)methyl)-N-((4-cyclopropylthiazol-2-yl)methyl)-1H-pyrazole-3-carboxamide Deposited 2025-02-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 A1BYF 5-{[(cyclopropylmethyl)amino]methyl}-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Crystals appeared after two weeks when mixed 1:1 ratio with mother liquor containing sodium phosphate monobasic (1.26M to 1.61M) and potassium phosphate dibasic (0.14M to 0.24M). Ligand was soaked for at least 1 hour at a final concentration between 10-50 mM (10% DMSO).
|
Resolution 2.10 Å R-free 0.272 |
| 9NIO SARS-CoV-2 NSP14 bound to N-((2-ethynylthiazol-4-yl)methyl)-1H-pyrazole-3-carboxamide Deposited 2025-02-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 A1BYG N-[(2-ethynyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Crystals appeared after two weeks when mixed 1:1 ratio with mother liquor containing sodium phosphate monobasic (1.26M to 1.61M) and potassium phosphate dibasic (0.14M to 0.24M). Ligand was soaked for at least 1 hour at a final concentration between 10-50 mM (10% DMSO).
|
Resolution 2.00 Å R-free 0.230 |
| 9NJG Structure of SARS-CoV-2 NSP14 bound to N-((4-cyclopropylthiazol-2-yl)methyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide Deposited 2025-02-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 A1BYT N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Crystals appeared after two weeks when mixed 1:1 ratio with mother liquor containing sodium phosphate monobasic (1.26M to 1.61M) and potassium phosphate dibasic (0.14M to 0.24M). Ligand was soaked for at least 1 hour at a final concentration between 10-50 mM (10% DMSO).
|
Resolution 2.10 Å R-free 0.274 |
| 9NMC SARS-CoV-2 3CLPro in complex with 3-(6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl)propanenitrile Deposited 2025-03-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3259–3569（311 aa）
|
Not recorded | A1BY2 (3P)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)quinolin-4(1H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M NaCl, 0.1 M HEPES pH 7.5, 25% PEG 3350
|
Resolution 2.20 Å R-free 0.285 |
| 9NMD SARS-CoV-2 3CLPro in complex with 3-(6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl)propanenitrile Deposited 2025-03-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3259–3569（311 aa）
|
Not recorded | A1BY1 3-[(3P)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl]propanenitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289.15 K；0.2 M sodium chloride, 0.1 M Bis-TRIS pH 5.5-7.5, 25 % PEG 33500
|
Resolution 2.40 Å R-free 0.268 |
| 9NME SARS-CoV-2 3CLPro in complex with 2-[2-hydroxy-3-(4-isoquinolyl)-4-oxo-6-(trifluoromethyl)-1H-quinolin-8-yl]benzonitrile Deposited 2025-03-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3259–3569（311 aa）
|
Not recorded | A1BY3 (2M)-2-[(3P)-2-hydroxy-3-(isoquinolin-4-yl)-4-oxo-6-(trifluoromethyl)-1,4-dihydroquinolin-8-yl]benzonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M ammonium sulfate, 0.1 M HEPES pH 7.5, 25% PEG 3350
|
Resolution 1.60 Å R-free 0.228 |
| 9NMF SARS-CoV-2 3CLPro in complex with 8-(6-amino-3-pyridyl)-2-hydroxy-3-(4-isoquinolyl)-6-(trifluoromethyl)-1H-quinolin-4-one Deposited 2025-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3259–3569（311 aa）
Chain B
3259–3569（311 aa）
|
Not recorded | A1BY4 (3P,8M)-8-(6-aminopyridin-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Lithium Sulfate monohydrate, 0.1M BIS-TRIS pH 5.5-7.5, 25% PEG 3350
|
Resolution 1.80 Å R-free 0.225 |
| 9NMG SARS-CoV-2 3CLPro in complex with 8-(2,5-dihydro-1H-pyrrol-3-yl)-2-hydroxy-3-(4-isoquinolyl)-6-(trifluoromethyl)-1H-quinolin-4-one Deposited 2025-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3259–3569（311 aa）
Chain B
3259–3569（311 aa）
|
Not recorded | A1BY5 (3P,8P)-8-(2,5-dihydro-1H-pyrrol-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M lithium sulfate, 0.1 M BIS-TRIS pH 6.5-7.5, 25 % PEG 3350
|
Resolution 2.00 Å R-free 0.245 |
| 9NMH SARS-CoV-2 3CLPro in complex with 2-hydroxy-3-(4-isoquinolyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-6-(trifluoromethyl)-1H-quinolin-4-one Deposited 2025-03-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3259–3569（311 aa）
|
Not recorded | A1BY6 (3P,8P)-2-hydroxy-3-(isoquinolin-4-yl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M NaCl, 0.1 M BIS-TRIS pH 5.5-7.5, 25% PEG 3350
|
Resolution 2.50 Å R-free 0.274 |
| 9NNG X-ray structure of SARS-CoV-2 main protease V186I covalently bound to inhibitor GRL-051-22 at 1.90 A Deposited 2025-03-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：V186I | A1BFE (3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide × 2 K POTASSIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL
|
Resolution 1.90 Å R-free 0.224 |
| 9NNW X-ray structure of SARS-CoV-2 main protease V186F covalently bound to inhibitor GRL-050-23 at 1.55 A Deposited 2025-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：V186F | A1BMU (3S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-7-fluoro-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL
|
Resolution 1.55 Å R-free 0.191 |
| 9NPX SARS-CoV-2 nsp1 bound to the Rhinolophus lepidus 40S ribosomal subunit (local refinement of the 40S body) Deposited 2025-03-11 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 23 PDB declaration: 24-meric |
Chain j
1–180（180 aa）
|
Not recorded | MG MAGNESIUM ION × 57 K POTASSIUM ION × 13 ZN ZINC ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.10 Å |
| 9NSK Room-temperature X-ray structure of SARS-CoV-2 main protease in complex with inhibitor BBH-3 Deposited 2025-03-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1B20 N-(tert-butylcarbamoyl)-3-methyl-L-valyl-3,4-dichloro-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 1.90 Å R-free 0.201 |
| 9NSL Room-temperature X-ray structure of SARS-CoV-2 main protease in complex with with inhibitor BBH-4 Deposited 2025-03-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1B21 N-[(1S)-1-[(3R,5R,7R)-adamantan-1-yl]-2-({(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-2-oxoethyl]-N~2~-(tert-butylcarbamoyl)-3-methyl-L-valinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；287 K；18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0
|
Resolution 2.00 Å R-free 0.200 |
| 9NU6 SARS-CoV-2 main protease with inhibitor Deposited 2025-03-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1B3B N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-N~2~-(trifluoroacetyl)-D-valinamide × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M bis-tris pH 6.5, 32 % (w/v) polyethylene glycol 2000 monomethyl ether
|
Resolution 2.00 Å R-free 0.217 |
| 9NWA Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-277-5Cl Deposited 2025-03-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1B7C (1R,2S,5S)-N-{(1S,2S)-1-(5-chloro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M HEPES pH 7.5, 16 % w/v Polyethylene glycol 3,350
|
Resolution 1.80 Å R-free 0.200 |
| 9NWC Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-276-5Br Deposited 2025-03-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1B7B (1R,2S,5S)-N-{(1S,2S)-1-(5-bromo-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M HEPES pH 7.5, 16% w/v Polyethylene glycol 3,350
|
Resolution 1.79 Å R-free 0.227 |
| 9O6D Crystal Structure of SARS-CoV-2 Mpro S10A in complex with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2025-04-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：S10A Mutation：S10A | V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；18-22% (w/v) PEG 3350, 0.15-0.22 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.90 Å R-free 0.239 |
| 9O6E Crystal Structure of SARS-CoV-2 Mpro S10C in complex with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2025-04-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：S10C Mutation：S10C | DMS DIMETHYL SULFOXIDE × 1 EDO 1,2-ETHANEDIOL × 2 V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；18-22% (w/v) PEG 3350, 0.15-0.22 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.99 Å R-free 0.225 |
| 9O6F Crystal Structure of SARS-CoV-2 Mpro S113A in complex with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2025-04-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：S113A Mutation：S113A | V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；18-22% (w/v) PEG 3350, 0.15-0.22 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.97 Å R-free 0.247 |
| 9O6P Crystal Structure of SARS-CoV-2 Mpro S113C in complex with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2025-04-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：S113C Mutation：S113C | V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；18-22% (w/v) PEG 3350, 0.15-0.22 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 2.28 Å R-free 0.268 |
| 9O6Q Crystal Structure of SARS-CoV-2 Mpro L115A in complex with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2025-04-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：L115A Mutation：L115A | V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；18-22% (w/v) PEG 3350, 0.15-0.22 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 2.21 Å R-free 0.237 |
| 9O74 Crystal Structure of SARS-CoV-2 Mpro L115M in complex with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2025-04-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：L115M Mutation：L115M | V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；18-22 % (w/v) PEG 3350, 0.15-0.22 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 2.19 Å R-free 0.240 |
| 9OBH Co-Structure of SARS-CoV-2 3C-like proteinase nsp5 with Compound 34 Deposited 2025-04-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1CAR (4S)-4-(iminomethyl)-3-(isoquinolin-4-yl)-1-[(1s,3R)-3-(trifluoromethyl)cyclobutyl]imidazolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；25% Peg 1500, 0.1M MIB pH 7.0
|
Resolution 1.87 Å R-free 0.231 |
| 9OCK Co-Structure of Main Protease of SARS-CoV-2 with Compound 1 Deposited 2025-04-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1CAS 2-fluoro-N-(isoquinolin-4-yl)-5-(trifluoromethyl)benzamide × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；25 %w/v PEG 1500
0.1 M MIB pH 7
|
Resolution 1.60 Å R-free 0.211 |
| 9OIX Co-Structure of Main Protease of SARS-CoV-2 with NVP-EGT710 Deposited 2025-05-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1CBU (4S)-4-(iminomethyl)-3-(isoquinolin-4-yl)-1-[6-(trifluoromethyl)pyridin-3-yl]imidazolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；25 %w/v PEG 1500
0.1 M MIB pH 7
|
Resolution 1.87 Å R-free 0.231 |
| 9OIZ Co-Structure of Main Protease of SARS-CoV-2 with Compound 11 Deposited 2025-05-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1CBN (3M)-1-[(2E)-2-iminoethyl]-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；25 %w/v PEG 1500
0.1 M MIB pH 7
|
Resolution 2.46 Å R-free 0.260 |
| 9OJG Co-Structure of Main Protease of SARS-CoV-2 with Compound 2 Deposited 2025-05-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1CBY (3M)-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(3H,8H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；25 %w/v PEG 1500
0.1 M MIB pH 7
|
Resolution 2.21 Å R-free 0.244 |
| 9OJT Co-Structure of Main Protease of SARS-CoV-2 with Compound 10 Deposited 2025-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1CB2 (3M)-3-(3-ethylisoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(1H,3H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；25 %w/v PEG 1500
0.1 M MIB pH 7
|
Resolution 1.71 Å R-free 0.248 |
| 9OPM Crystal Structure of SARS-CoV-2 Mpro S147A in complex with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2025-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：S147A Mutation：S147A | V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；18-22% (w/v) PEG 3350, 0.15-0.22 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 2.13 Å R-free 0.220 |
| 9OPN Crystal Structure of SARS-CoV-2 Mpro S147N in complex with Pfizer Intravenous Inhibitor PF-00835231 Deposited 2025-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Mutation：S147N Mutation：S147N | V2M N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；18-22% (w/v) PEG 3350, 0.15-0.22 M NaCl, and 0.1 M Bis-Tris methane pH 5.5
|
Resolution 1.77 Å R-free 0.213 |
| 9P6F Structure of the SARS-CoV-2 main protease in complex with inhibitor SR-B-78 Deposited 2025-06-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1CG8 (1R,2S,5S)-N-[(1S,2Z)-2-imino-1-(5-methoxypyridin-3-yl)ethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Ammonium phosphate dibasic, 17% W/v PEG3350, pH8.0
|
Resolution 1.80 Å R-free 0.303 |
| 9P6P Crystal Structure of the SARS-CoV-2 2'-O-Methyltransferase with (m7GpppA)pUpU (Cap-0) and S-Adenosyl-L-homocysteine (SAH). Deposited 2025-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 CL CHLORIDE ION × 4 SO4 SULFATE ION × 10 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；Protein: 3.8 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol;
Screen: Classics II (B3), 0.5M Magnesium formate, 0.1M HEPES pH 7.5;
Soak: 0.5 hours, 0.2mM m7GpppAUU, 5mM SAH, in 2M Lithium sulfate.
|
Resolution 1.95 Å R-free 0.193 |
| 9P6P Crystal Structure of the SARS-CoV-2 2'-O-Methyltransferase with (m7GpppA)pUpU (Cap-0) and S-Adenosyl-L-homocysteine (SAH). Deposited 2025-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric |
Chain C
6799–7096（298 aa）
Chain D
4254–4392（139 aa）
|
Not recorded | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 CL CHLORIDE ION × 7 SO4 SULFATE ION × 9 ZN ZINC ION × 2 MGT 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；Protein: 3.8 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol;
Screen: Classics II (B3), 0.5M Magnesium formate, 0.1M HEPES pH 7.5;
Soak: 0.5 hours, 0.2mM m7GpppAUU, 5mM SAH, in 2M Lithium sulfate.
|
Resolution 1.95 Å R-free 0.193 |
| 9PA9 Crystal structure of SARS-CoV-2 3CLpro with ALG-097608 (Inhibitor 1) Deposited 2025-06-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3564（301 aa）
|
Not recorded | A1CHF (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-10,10-difluoro-N-{(1E,2R)-1-imino-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-4-azatricyclo[5.2.1.0~2,6~]decane-3-carboxamide (non-preferred name) × 2 PO4 PHOSPHATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 mM Sodium Phosphate monobasic and 0.1 M MES pH 6.0 and 20% PEG 4000
|
Resolution 1.83 Å R-free 0.221 |
| 9PAH Crystal structure of SARS-CoV-2 3CLpro with ALG-097655 (Inhibitor 2) Deposited 2025-06-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | A1CHJ (1R,2S,3S,6R,7S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-[(2S)-4,4,4-trifluoro-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3-carboxamide (non-preferred name) × 2 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.1 mM Sodium Phosphate monobasic and 0.1 M MES pH 6.0 and 20% PEG 4000
|
Resolution 1.65 Å R-free 0.244 |
| 9PBC Crystal Structure of SARS-CoV-2 Main Protease (Mpro) L50F/E166V Double Mutant Deposited 2025-06-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Mutation：L50F, E166V | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 2.10 Å R-free 0.259 |
| 9PJG SARS-CoV2 Mpro bound to compound 1 Deposited 2025-07-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；Morpheus condition F5
|
Resolution 1.74 Å R-free 0.187 |
| 9PKR SARS-CoV2 main protease bound to compound 26 Deposited 2025-07-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
3264–3568（305 aa）
Chain B
3264–3568（305 aa）
|
Not recorded | SO4 SULFATE ION × 4 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；22% w/v PEG 3350, 0.2 M Na2SO4
|
Resolution 1.54 Å R-free 0.201 |
| 9PUH SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 11 Deposited 2025-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1564–1877（314 aa）
|
Mutation：C111S | A1CLE 1'-methylspiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 mM sodium citrate and 15-25 % PEG-3350
27.7 mg/mL protein
1:1 drop ratio
|
Resolution 2.39 Å R-free 0.244 |
| 9PUH SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 11 Deposited 2025-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1877（314 aa）
|
Mutation：C111S | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 mM sodium citrate and 15-25 % PEG-3350
27.7 mg/mL protein
1:1 drop ratio
|
Resolution 2.39 Å R-free 0.244 |
| 9PUH SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 11 Deposited 2025-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1564–1877（314 aa）
|
Mutation：C111S | A1CLE 1'-methylspiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 mM sodium citrate and 15-25 % PEG-3350
27.7 mg/mL protein
1:1 drop ratio
|
Resolution 2.39 Å R-free 0.244 |
| 9PUJ SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 17 Deposited 2025-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1877（314 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CLF 1'-methylspiro[naphtho[1,2-b]pyran-2,4'-piperidin]-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 mM sodium citrate and 15-25 % PEG-3350
27.7 mg/mL protein
1:1 drop ratio
|
Resolution 2.00 Å R-free 0.234 |
| 9PUY SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 27 Deposited 2025-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1563–1879（317 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CLD 7,8-dimethyl-1'-[(pyridin-2-yl)methyl]spiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one × 1 PO4 PHOSPHATE ION × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 mM sodium citrate and 15-25 % PEG-3350
27.7 mg/ml protein
1:1 drop ratio
|
Resolution 1.75 Å R-free 0.205 |
| 9PUY SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 27 Deposited 2025-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1563–1879（317 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CLD 7,8-dimethyl-1'-[(pyridin-2-yl)methyl]spiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one × 1 PO4 PHOSPHATE ION × 2 K POTASSIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 mM sodium citrate and 15-25 % PEG-3350
27.7 mg/ml protein
1:1 drop ratio
|
Resolution 1.75 Å R-free 0.205 |
| 9PUY SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 27 Deposited 2025-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1563–1879（317 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CLD 7,8-dimethyl-1'-[(pyridin-2-yl)methyl]spiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 mM sodium citrate and 15-25 % PEG-3350
27.7 mg/ml protein
1:1 drop ratio
|
Resolution 1.75 Å R-free 0.205 |
| 9PUY SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 27 Deposited 2025-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1563–1879（317 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CLD 7,8-dimethyl-1'-[(pyridin-2-yl)methyl]spiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one × 1 PO4 PHOSPHATE ION × 2 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 mM sodium citrate and 15-25 % PEG-3350
27.7 mg/ml protein
1:1 drop ratio
|
Resolution 1.75 Å R-free 0.205 |
| 9PV6 SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 37 Deposited 2025-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1563–1879（317 aa）
|
Mutation：C111S | ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 2 A1CLN (7M)-8-methyl-7-(2-methylpyridin-4-yl)-1'-[(pyridin-2-yl)methyl]spiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；50 mM HEPES pH = 7.0, Tryptone 2-4 % w/v and 10-16 % PEG-3350
12 mg/mL protein
1:1 drop ratio
|
Resolution 1.45 Å R-free 0.202 |
| 9PV9 SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 46 Deposited 2025-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1563–1879（317 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CLP (7M)-8-methyl-1'-{[6-(4-methylpiperazin-1-yl)pyridin-2-yl]methyl}-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidine] × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；50 mM HEPES pH = 7.0, Tryptone 2-4 % w/v and 10-16 % PEG-3350
12 mg/ mL portein
1:1 drop ratio
|
Resolution 2.00 Å R-free 0.237 |
| 9PVI SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 47 Deposited 2025-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1563–1879（317 aa）
|
Mutation：C111S | ZN ZINC ION × 1 A1CLO (7M)-8-methyl-7-(2-methylpyridin-4-yl)-1'-{[(6P)-6-(1H-pyrazol-5-yl)pyridin-2-yl]methyl}-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidine] × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；50 mM HEPES pH = 7.0, Tryptone 2-4 % w/v and 10-16 % PEG-3350
12 mg/mL protein
1:1 drop ratio
crystallization with weak affinity ligand then back soak with desired ligand for 2 days prior to freezing
|
Resolution 1.80 Å R-free 0.257 |
| 9PVK SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 53 Deposited 2025-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1563–1879（317 aa）
|
Not recorded | ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 3 A1CLL (7M)-8-methyl-1'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]methyl}-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidine] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；50 mM HEPES pH = 7.0, Tryptone 2-4 % w/v and 10-16 % PEG-3350
12 mg/mL protein
1:1 drop ratio
cocrystalised with weak affinity ligand then back soaked with ligand of interest
|
Resolution 1.80 Å R-free 0.248 |
| 9PYS NMR RDC refinement of the helical domain of the SARS-CoV-2 monomeric Main Protease (MPROH41Q,10-306) Deposited 2025-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3569（306 aa）
|
Mutation：H41Q | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.9；288 K；Ionic strength (raw mmCIF value) 20；Pressure 1
NMR measurement conditions
pH 6.9；298 K；Ionic strength (raw mmCIF value) 20；Pressure 1
NMR sample composition
20 mM sodium chloride, 0.02 % sodium azide, 25 mM HEPES, 1 mM TCEP, 500 uM [U-13C; U-15N; U-2H] MPro(10-306,H41Q), 97% H2O / 3% D2O | 97% H2O / 3% D2O
NMR sample composition
20 mM sodium chloride, 0.02 % sodium azide, 25 mM HEPES, 1 mM TCEP, 500 uM [U-13C; U-15N; U-2H] MPro(10-306,H41Q), 13 mg/mL Pf1 phage, 97% H2O / 3% D2O | 97% H2O / 3% D2O
|
Resolution not provided |
| 9PYT NMR RDC refinement of the catalytic domain of the SARS-CoV-2 monomeric Main Protease (MPROH41Q,10-306) Deposited 2025-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3264–3569（306 aa）
|
Mutation：H41Q | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.9；288 K；Ionic strength (raw mmCIF value) 20；Pressure 1
NMR measurement conditions
pH 6.9；298 K；Ionic strength (raw mmCIF value) 20；Pressure 1
NMR sample composition
20 mM sodium chloride, 0.02 % sodium azide, 25 mM HEPES, 1 mM TCEP, 500 uM [U-13C; U-15N; U-2H] MPro(10,306,H41Q), 97% H2O / 3% D2O | 97% H2O / 3% D2O
NMR sample composition
20 mM sodium chloride, 0.02 % sodium azide, 25 mM HEPES, 1 mM TCEP, 430 uM [U-13C; U-15N; U-2H] MPro(10,306,H41Q), 13 mg/mL Pf1 phage, 97% H2O / 3% D2O | 97% H2O / 3% D2O
|
Resolution not provided |
| 9PYW SARS-CoV-2 nsp7, nsp8 and nsp12 bound to a primer-template pair with incorporated ara-UMP Deposited 2025-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.10 Å |
| 9PYZ SARS-CoV-2 core polymerase complex bound to RNA, araUMP, and UTP Deposited 2025-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | MG MAGNESIUM ION × 2 ZN ZINC ION × 2 UTP URIDINE 5'-TRIPHOSPHATE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.10 Å |
| 9PZ0 SARS-CoV-2 core polymerase complex with two UTP incorporation Deposited 2025-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4393–5324（932 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
Chain D
3943–4140（198 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.00 Å |
| 9Q1J Cryo-EM structure of SARS-CoV-2 nsp10-nsp14 E191A mutant-T20P14-R complex Deposited 2025-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 8 PDB declaration: dodecameric |
Chain A
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain B
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
Chain C
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain D
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
Chain G
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain H
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
Chain I
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain J
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
|
Mutation：E191A Mutation：E191A Mutation：E191A Mutation：E191A | ZN ZINC ION × 20 MG MAGNESIUM ION × 4 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.81 Å |
| 9Q7S Crystal Structure of SARS-CoV-2 Main Protease (Mpro) in complex with Jun13735 Deposited 2025-08-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1CR4 methyl {(2S)-1-[(1R,2S,5S)-2-{[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-5-(methylsulfanyl)-1-oxopentan-3-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.07 M Bis-Tris (pH 8.0), 25% PEG 335
|
Resolution 2.70 Å R-free 0.235 |
| 9Q8H SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative BDH 34019023 Deposited 2025-02-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
6799–7096（298 aa）
Chain B
4254–4392（139 aa）
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 EDO 1,2-ETHANEDIOL × 17 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 NA SODIUM ION × 2 A1I4H 9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione × 1 CL CHLORIDE ION × 1 ZN ZINC ION × 2 IMD IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293.15 K；400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid
|
Resolution 1.80 Å R-free 0.219 |
| 9QD5 Crystal structure of SARS-CoV-2 main protease in complex with RS222C Deposited 2025-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
Fragment：NONE
Chain B
3264–3569（306 aa）
Fragment：NONE
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 NA SODIUM ION × 2 A1I6A 2-chloranyl-~{N}-[(~{R})-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]-pyridin-3-yl-methyl]-~{N}-(4-phenylphenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.7；293 K；100 mM MES pH 6.7, 11% PEG 4000 and 5% DMSO
150 nL Protein (5 mg/mL), 150 nL Crystallisation condition, 50 nL seed stock (1:250)
|
Resolution 2.04 Å R-free 0.232 |
| 9QRA SARS-CoV-2 nsp14 with 1-(4-methylphenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone Deposited 2025-04-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | A1I9H 1-(4-methylphenyl)-2-(2-methylsulfanylimidazol-1-yl)ethanone × 1 DMS DIMETHYL SULFOXIDE × 5 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.29 Å R-free 0.249 |
| 9QRB SARS-CoV-2 nsp14 with 2,5-dichlorothiophene-3-sulfonamide Deposited 2025-04-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | A1AYN 2,5-dichlorothiophene-3-sulfonamide × 4 DMS DIMETHYL SULFOXIDE × 2 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.94 Å R-free 0.233 |
| 9QRB SARS-CoV-2 nsp14 with 2,5-dichlorothiophene-3-sulfonamide Deposited 2025-04-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | A1AYN 2,5-dichlorothiophene-3-sulfonamide × 4 DMS DIMETHYL SULFOXIDE × 2 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.94 Å R-free 0.233 |
| 9QRC SARS-CoV-2 nsp14 with 6-methyl-2-[(4-methylphenyl)methyl]pyridazin-3-one Deposited 2025-04-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | A1I9I 6-methyl-2-[(4-methylphenyl)methyl]pyridazin-3-one × 1 DMS DIMETHYL SULFOXIDE × 4 PO4 PHOSPHATE ION × 1 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.40 Å R-free 0.239 |
| 9QRD SARS-CoV-2 nsp14 with ethyl 2-(1H-indol-3-yl)acetate Deposited 2025-04-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | A1I9J ethyl 2-(1~{H}-indol-3-yl)ethanoate × 1 DMS DIMETHYL SULFOXIDE × 3 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.91 Å R-free 0.228 |
| 9QRE SARS-CoV-2 nsp14 with 2,5-dimethylpyrazol-3-amine Deposited 2025-04-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | A1I9K 2,5-dimethylpyrazol-3-amine × 1 DMS DIMETHYL SULFOXIDE × 5 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.30 Å R-free 0.250 |
| 9QS5 SARS-CoV-2 nsp14 with 5-(thiophen-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione Deposited 2025-04-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1I9Y 5-(thiophen-2-ylmethylamino)-3~{H}-1,3,4-thiadiazole-2-thione × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.20 Å R-free 0.249 |
| 9QS5 SARS-CoV-2 nsp14 with 5-(thiophen-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione Deposited 2025-04-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5932–6452（521 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1I9Y 5-(thiophen-2-ylmethylamino)-3~{H}-1,3,4-thiadiazole-2-thione × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.20 Å R-free 0.249 |
| 9QXB SARS-CoV-2 nsp14 with N-methyl-1-(2-methyl-5-phenylpyrazol-3-yl)methanamine Deposited 2025-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | X6W methyl-3-methyl-5-phenyl-2H-pyrazol-4-methyl amine × 1 DMS DIMETHYL SULFOXIDE × 5 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.84 Å R-free 0.252 |
| 9QXC SARS-CoV-2 nsp14 with 1-benzofuran-3-carboxylic acid Deposited 2025-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | A1JA8 1-benzofuran-3-carboxylic acid × 1 DMS DIMETHYL SULFOXIDE × 2 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.98 Å R-free 0.241 |
| 9QXD SARS-CoV-2 nsp14 with 2-(1H-indol-3-yl)ethanol Deposited 2025-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | ZCW 2-(1H-indol-3-yl)ethanol × 1 DMS DIMETHYL SULFOXIDE × 5 PO4 PHOSPHATE ION × 2 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.00 Å R-free 0.245 |
| 9QXE SARS-CoV-2 nsp14 with benzenesulfonamide Deposited 2025-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | FB2 benzenesulfonamide × 3 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2 DMS DIMETHYL SULFOXIDE × 2 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.93 Å R-free 0.232 |
| 9QXF SARS-CoV-2 nsp14 with 5-chlorothiophene-2-sulfonamide Deposited 2025-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | GOL GLYCEROL × 1 8K2 5-chloranylthiophene-2-sulfonamide × 2 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 DMS DIMETHYL SULFOXIDE × 2 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.25 Å R-free 0.250 |
| 9QXG SARS-CoV-2 nsp14 with 3,4-dichlorobenzenesulfonamide Deposited 2025-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | A1JBC 3,4-dichlorobenzenesulfonamide × 2 DMS DIMETHYL SULFOXIDE × 2 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.30 Å R-free 0.257 |
| 9QXH SARS-CoV-2 nsp14 with 2,5-dichloro-4-methylthiophene-3-sulfonamide Deposited 2025-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | A1JBA 2,5-dichloro-4-methylthiophene-3-sulfonamide × 1 DMS DIMETHYL SULFOXIDE × 2 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.10 Å R-free 0.257 |
| 9QXI SARS-CoV-2 nsp14 with 2,5-dichlorothiophene-3-sulfonic acid Deposited 2025-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | A1JA9 2,5-dichlorothiophene-3-sulfonic acid × 1 DMS DIMETHYL SULFOXIDE × 1 ZN ZINC ION × 3 PO4 PHOSPHATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 2.14 Å R-free 0.247 |
| 9QXK SARS-CoV-2 nsp14 with thiophene-3-sulfonamide Deposited 2025-04-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5932–6452（521 aa）
|
Not recorded | A1JBB thiophene-3-sulfonamide × 2 DMS DIMETHYL SULFOXIDE × 2 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic
|
Resolution 1.91 Å R-free 0.233 |
| 9R5T NSP14 IN COMPLEX WITH LIGAND TDI-016037-NX-1 Deposited 2025-05-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5926–6452（527 aa）
|
Not recorded | ZN ZINC ION × 3 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 A1JDF ~{N}-[(1-cyclopropyl-6-fluoranyl-indazol-7-yl)methyl]-1,5-dimethyl-4-[(7-methyl-2~{H}-indazol-5-yl)sulfonyl]pyrrole-2-carboxamide × 1 CL CHLORIDE ION × 2 EDO 1,2-ETHANEDIOL × 7 IMD IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；isopropanol, imidazole
|
Resolution 1.89 Å R-free 0.227 |
| 9R5T NSP14 IN COMPLEX WITH LIGAND TDI-016037-NX-1 Deposited 2025-05-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5926–6452（527 aa）
|
Not recorded | ZN ZINC ION × 4 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 A1JDF ~{N}-[(1-cyclopropyl-6-fluoranyl-indazol-7-yl)methyl]-1,5-dimethyl-4-[(7-methyl-2~{H}-indazol-5-yl)sulfonyl]pyrrole-2-carboxamide × 1 CL CHLORIDE ION × 2 EDO 1,2-ETHANEDIOL × 6 IMD IMIDAZOLE × 4 IPA ISOPROPYL ALCOHOL × 4 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；isopropanol, imidazole
|
Resolution 1.89 Å R-free 0.227 |
| 9S0M Crystal structure of SARS-CoV-2 NSP14 in complex with compound 1 Deposited 2025-07-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5926–6450（525 aa）
|
Not recorded | ZN ZINC ION × 3 IMD IMIDAZOLE × 1 A1JKS (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)oxolane-3,4-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；7% isopropanol and 0.1 M imidazole, pH 7.75
|
Resolution 2.85 Å R-free 0.283 |
| 9S0M Crystal structure of SARS-CoV-2 NSP14 in complex with compound 1 Deposited 2025-07-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5926–6450（525 aa）
|
Not recorded | ZN ZINC ION × 4 IMD IMIDAZOLE × 1 A1JKS (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)oxolane-3,4-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；7% isopropanol and 0.1 M imidazole, pH 7.75
|
Resolution 2.85 Å R-free 0.283 |
| 9S2V NSP14 IN COMPLEX WITH LIGAND TDI-014925-CL-2 (compound 58) Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5926–6452（527 aa）
|
Not recorded | ZN ZINC ION × 3 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 A1JLH ~{N}-[(6-fluoranyl-1-methyl-indazol-7-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide × 1 CL CHLORIDE ION × 3 IMD IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；isopropanol and imidazole, pH 7.0
|
Resolution 2.38 Å R-free 0.245 |
| 9S2V NSP14 IN COMPLEX WITH LIGAND TDI-014925-CL-2 (compound 58) Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5926–6452（527 aa）
|
Not recorded | ZN ZINC ION × 3 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 A1JLH ~{N}-[(6-fluoranyl-1-methyl-indazol-7-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide × 1 CL CHLORIDE ION × 2 IMD IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；isopropanol and imidazole, pH 7.0
|
Resolution 2.38 Å R-free 0.245 |
| 9SAJ Crystal structure of SARS-CoV-2 NSP14 in complex with compound 5 Deposited 2025-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5926–6450（525 aa）
|
Not recorded | ZN ZINC ION × 4 IMD IMIDAZOLE × 3 EDO 1,2-ETHANEDIOL × 3 CL CHLORIDE ION × 1 A1JMY 1-[2-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethyl]-3-ethyl-urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；7% isopropanol and 0.1 M imidazole, pH 7.75
|
Resolution 2.48 Å R-free 0.239 |
| 9SAJ Crystal structure of SARS-CoV-2 NSP14 in complex with compound 5 Deposited 2025-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5926–6450（525 aa）
|
Not recorded | ZN ZINC ION × 3 IMD IMIDAZOLE × 1 EDO 1,2-ETHANEDIOL × 6 CL CHLORIDE ION × 1 A1JMY 1-[2-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethyl]-3-ethyl-urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；7% isopropanol and 0.1 M imidazole, pH 7.75
|
Resolution 2.48 Å R-free 0.239 |
| 9SAK Crystal structure of SARS-CoV-2 NSP14 in complex with compound 6 Deposited 2025-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5926–6450（525 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1JMZ (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol × 1 IMD IMIDAZOLE × 3 EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 5 ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；7% isopropanol and 0.1 M imidazole, pH 7.75
|
Resolution 2.30 Å R-free 0.249 |
| 9SAK Crystal structure of SARS-CoV-2 NSP14 in complex with compound 6 Deposited 2025-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5926–6450（525 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1JMZ (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol × 1 IMD IMIDAZOLE × 1 EDO 1,2-ETHANEDIOL × 4 CL CHLORIDE ION × 1 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；7% isopropanol and 0.1 M imidazole, pH 7.75
|
Resolution 2.30 Å R-free 0.249 |
| 9SAL Crystal structure of SARS-CoV-2 NSP14 in complex with compound 18 Deposited 2025-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5926–6450（525 aa）
|
Not recorded | A1JM0 (2~{S},3~{S},4~{R},5~{R})-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol × 1 IMD IMIDAZOLE × 1 EDO 1,2-ETHANEDIOL × 1 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；7% isopropanol and 0.1 M imidazole, pH 7.75
|
Resolution 2.29 Å R-free 0.226 |
| 9SAL Crystal structure of SARS-CoV-2 NSP14 in complex with compound 18 Deposited 2025-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5926–6450（525 aa）
|
Not recorded | A1JM0 (2~{S},3~{S},4~{R},5~{R})-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol × 1 IMD IMIDAZOLE × 1 EDO 1,2-ETHANEDIOL × 2 ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；7% isopropanol and 0.1 M imidazole, pH 7.75
|
Resolution 2.29 Å R-free 0.226 |
| 9SAM Crystal structure of SARS-CoV-2 NSP14 in complex with compound 26 Deposited 2025-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5926–6450（525 aa）
|
Not recorded | ZN ZINC ION × 3 IMD IMIDAZOLE × 1 A1JM1 (1~{R},2~{S},3~{R},5~{S})-3-(6-aminopurin-9-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)cyclopentane-1,2-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；7% isopropanol and 0.1 M imidazole, pH 7.75
|
Resolution 2.54 Å R-free 0.229 |
| 9SAM Crystal structure of SARS-CoV-2 NSP14 in complex with compound 26 Deposited 2025-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5926–6450（525 aa）
|
Not recorded | ZN ZINC ION × 4 IMD IMIDAZOLE × 3 A1JM1 (1~{R},2~{S},3~{R},5~{S})-3-(6-aminopurin-9-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)cyclopentane-1,2-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；7% isopropanol and 0.1 M imidazole, pH 7.75
|
Resolution 2.54 Å R-free 0.229 |
| 9SAN Crystal structure of SARS-CoV-2 NSP14 in complex with compound 27 Deposited 2025-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5926–6450（525 aa）
|
Not recorded | A1JM2 (2~{R},3~{R},4~{S},5~{S})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)oxolane-3,4-diol × 1 IMD IMIDAZOLE × 1 EDO 1,2-ETHANEDIOL × 1 ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；7% isopropanol and 0.1 M imidazole, pH 7.75
|
Resolution 2.73 Å R-free 0.264 |
| 9SAN Crystal structure of SARS-CoV-2 NSP14 in complex with compound 27 Deposited 2025-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
5926–6450（525 aa）
|
Not recorded | A1JM2 (2~{R},3~{R},4~{S},5~{S})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)oxolane-3,4-diol × 1 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；7% isopropanol and 0.1 M imidazole, pH 7.75
|
Resolution 2.73 Å R-free 0.264 |
| 9SAO Cryo-EM structure of SARS CoV-2 RdRp S759A mutant in complex with 20-40mer RNA incorporating remdesivir Deposited 2025-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 3 PDB declaration: pentameric |
Chain A
4397–5324（928 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；20 mM HEPES pH 7.5, 75 mM NaCl, 5 mM MgCl2, 5 mM DTT
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.90 Å |
| 9SAP Cryo-EM structure of SARS CoV-2 RdRp wild-type in complex with 20-40mer RNA incorporating Remdesivir Deposited 2025-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 3 PDB declaration: pentameric |
Chain A
4397–5324（928 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；20 mM HEPES pH 7.5, 75 mM NaCl, 5 mM MgCl2, 5 mM DTT
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.90 Å |
| 9SAQ Cryo-EM structure of SARS CoV-2 RdRp S759A mutant in complex with 20-40mer RNA incorporating ATP Deposited 2025-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 3 PDB declaration: pentameric |
Chain A
4397–5324（928 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；20 mM HEPES pH 7.5, 75 mM NaCl, 5 mM MgCl2, 5 mM DTT
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.10 Å |
| 9SAR Cryo-EM structure of SARS CoV-2 RdRp wild-type in complex with 20-40mer RNA incorporating ATP Deposited 2025-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 3 PDB declaration: pentameric |
Chain A
4397–5324（928 aa）
Chain B
3943–4140（198 aa）
Chain C
3860–3942（83 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；20 mM HEPES pH 7.5, 75 mM NaCl, 5 mM MgCl2, 5 mM DTT
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.80 Å |
| 9TH6 nsp14 of SARS-CoV-2 in complex with a camelid nanobody Deposited 2025-12-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
5926–6452（527 aa）
|
Not recorded | ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293.15 K；22,5-26,25% w/v PEG 3350, 0.1 M Bis Tris propane, 0.2 M sodium fluoride
|
Resolution 2.27 Å R-free 0.290 |
| 9U7D Crystal structure of SARS-CoV-2 papain-like protease (Cys111Ser) in complex with YL1004 Deposited 2025-03-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1564–1875（312 aa）
|
Mutation：C111S | A1EOE (4~{a}~{S})-8-azanyl-3-methyl-~{N}-[1-[4-(oxan-4-ylamino)naphthalen-1-yl]cyclopropyl]-2,4,4~{a},5-tetrahydro-1~{H}-pyrazino[2,1-c][1,4]benzoxazine-9-carboxamide × 2 ZN ZINC ION × 16 CL CHLORIDE ION × 12 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；6% (w/v) PEG8000, 100 mM MES/Sodium hydroxide pH 6.0, 200 mM zinc acetate and 20% PEG400
|
Resolution 2.70 Å R-free 0.231 |
| 9U96 SARS-CoV2 Main protease(Mpro) complexed with TAB1 peptide Deposited 2025-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3567（304 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG3350, Magnesium formate dihydrate
|
Resolution 3.43 Å R-free 0.245 |
| 9U96 SARS-CoV2 Main protease(Mpro) complexed with TAB1 peptide Deposited 2025-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
3264–3567（304 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG3350, Magnesium formate dihydrate
|
Resolution 3.43 Å R-free 0.245 |
| 9UHT SARS-CoV-2 E-RTC in complex with RNA-nsp9 and GMPPNP Deposited 2025-04-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 7 PDB declaration: decameric |
Chain A
4393–5324（932 aa）
Fragment：UNP RESIDUES 4393-5324
Chain B
3943–4140（198 aa）
Fragment：UNP RESIDUES 3943-4140
Chain C
3860–3937（78 aa）
Fragment：UNP RESIDUES 3860-3942
Chain D
3943–4140（198 aa）
Fragment：UNP RESIDUES 3943-4140
Chain E
5325–5917（593 aa）
Fragment：UNP RESIDUES 5325-5925
Chain F
5325–5917（593 aa）
Fragment：UNP RESIDUES 5325-5925
Chain G
4141–4253（113 aa）
Fragment：UNP RESIDUES 4141-4253
|
Not recorded | ZN ZINC ION × 8 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.89 Å |
| 9UX6 SARS-CoV2 Main protease(Mpro) complexed with RIP1 peptide Deposited 2025-05-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
3264–3569（306 aa）
Chain B
3264–3569（306 aa）
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG3350, Magnesium formate dihydrate
|
Resolution 1.95 Å R-free 0.228 |
| 9UX6 SARS-CoV2 Main protease(Mpro) complexed with RIP1 peptide Deposited 2025-05-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
3264–3569（306 aa）
Chain D
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG3350, Magnesium formate dihydrate
|
Resolution 1.95 Å R-free 0.228 |
| 9VAO Crystal structure of Papain-like protease (PLpro) from SARS-CoV-2 Deposited 2025-06-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1877（314 aa）
|
Not recorded | ZN ZINC ION × 1 PO4 PHOSPHATE ION × 2 GOL GLYCEROL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；Tris buffer pH 8.0, Sodium dihydrogen phosphate/Potassium hydrogen phosphate
|
Resolution 1.82 Å R-free 0.224 |
| 9VCK Cryo-EM structure of SARS-CoV-2 nsp10/nsp14:RNA:SMP complex Deposited 2025-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain A
4254–4384（131 aa）
Chain B
5927–6448（522 aa）
|
Not recorded | ZN ZINC ION × 5 CA CALCIUM ION × 2 K5X [(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 4.22 Å |
| 9VCL Cryo-EM structure of SARS-CoV-2 nsp10/nsp14:RNA:ATMP complex Deposited 2025-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain A
4254–4392（139 aa）
Chain B
5926–6452（527 aa）
|
Not recorded | ZN ZINC ION × 5 CA CALCIUM ION × 2 EIF [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.08 Å |
| 9VUW Crystal structure of SARS-CoV-2 main protease with a deletion of Asn51 Deposited 2025-07-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.12 M Alcohols, 0.1 M Buffer System 2 pH 7.5, 37.5% v/v Precipitant Mix 4
|
Resolution 1.60 Å R-free 0.211 |
| 9VWY Crystal structure of C270S mutant of Papain-like protease (PLpro) from SARS-CoV-2 Deposited 2025-07-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1877（314 aa）
|
Mutation：C270S Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 1 PO4 PHOSPHATE ION × 3 GOL GLYCEROL × 4 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；Tris buffer pH 8.0, Sodium dihydrogen phosphate/Potassium hydrogen phosphate
|
Resolution 1.83 Å R-free 0.195 |
| 9WHE A novel, covalent and highly synthetically accessible SARS-CoV-2 Mpro chloroacetamide inhibitor Deposited 2025-08-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | A1MBL (2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[ethanoyl-[4-(1,2-thiazol-5-yl)phenyl]amino]-2-pyrazin-2-yl-ethanamide × 2 ACT ACETATE ION × 2 EDO 1,2-ETHANEDIOL × 26 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.9；291 K；0.2 M LiSO4, pH 7.9, 12% PEG3350
|
Resolution 1.82 Å R-free 0.276 |
| 9XFR The crystal structure of SARS-CoV-2 Main protease in complex with inhibitor FD2-12 Deposited 2025-10-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | A1EZ6 2-(2-chlorophenyl)-7-(5-methylpyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；289.15 K；0.10% w/v n-Octyl-b-D-glucoside, 0.1 M Sodium citrate tribasic dihydrate pH 5.5, 22% w/v Polyethylene glycol 3,350
|
Resolution 2.15 Å R-free 0.251 |
| 9XG2 The crystal structure of SARS-CoV-2 Main protease in complex with inhibitor FD2-21 Deposited 2025-10-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Not recorded | A1EZ7 7-(5-azanylpyridin-3-yl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289.15 K；0.1 M BIS-TRIS pH 6.5
|
Resolution 2.04 Å R-free 0.237 |
| 9XYM Crystal Structure of SARS-CoV-2 Main Protease (Mpro) in complex with Jun13698 Deposited 2025-08-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1CR5 (1R,2S,5S)-6,6-dimethyl-N-[(2S)-4-(methylsulfanyl)-1-oxobutan-2-yl]-3-[N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.07 M Bis-Tris (pH 8.0), 25% (w/v) PEG 3350
|
Resolution 2.87 Å R-free 0.253 |
| 9XYX Crystal Structure of SARS-CoV-2 Main Protease (Mpro) T169S Mutant Deposited 2025-08-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：T169S | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 2.67 Å R-free 0.260 |
| 9XYZ Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166V Mutant Deposited 2025-08-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
|
Mutation：E166V | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride
|
Resolution 2.42 Å R-free 0.277 |
| 9XZ6 Crystal Structure of SARS-CoV-2 Main Protease (Mpro) in complex with Jun13699 Deposited 2025-08-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1CR3 methyl {(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-{[(2S)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.07 M Bis-Tris (pH 8.0), 25% (w/v) PEG 3350
|
Resolution 2.47 Å R-free 0.262 |
| 9YRK Cryo-EM structure of SARS-CoV-2 nsp10-nsp14 (E191A) in complex with T20P14-B complex, dimeric form Deposited 2025-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain B
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
Chain C
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain D
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
|
Not recorded | ZN ZINC ION × 10 MG MAGNESIUM ION × 2 EIF [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.10 Å |
| 9YRL Cryo-EM structure of SARS-CoV-2 nsp10-nsp14 (E191A) in complex with T20P14-B complex, protomer A focused refinement Deposited 2025-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain A
4254–4392（139 aa）
Fragment：UNP residues 4254-4392
Chain B
5926–6452（527 aa）
Fragment：UNP residues 5926-6452
|
Not recorded | ZN ZINC ION × 5 MG MAGNESIUM ION × 1 EIF [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.90 Å |
| 9YRN Cryo-EM structure of SARS-CoV-2 nsp10-nsp14 (E191A) in complex with T20P14-S complex, tetrameric form Deposited 2025-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 8 PDB declaration: 12-meric |
Chain A
4254–4392（139 aa）
Chain B
5926–6452（527 aa）
Chain C
4254–4392（139 aa）
Chain D
5926–6452（527 aa）
Chain G
4254–4392（139 aa）
Chain H
5926–6452（527 aa）
Chain I
4254–4392（139 aa）
Chain J
5926–6452（527 aa）
|
Mutation：E191A Mutation：E191A Mutation：E191A Mutation：E191A | ZN ZINC ION × 20 MG MAGNESIUM ION × 6 K5X [(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.40 Å |
| 9YRO Cryo-EM structure of SARS-CoV-2 nsp10-nsp14 (E191A) in complex with T20P14-S complex, monomeric form Deposited 2025-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric |
Chain A
4254–4392（139 aa）
Chain B
5926–6452（527 aa）
|
Mutation：E191A | ZN ZINC ION × 5 MG MAGNESIUM ION × 1 K5X [(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.55 Å |
| 9Z0C SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 7 Deposited 2025-10-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1563–1879（317 aa）
|
Not recorded | A1CZV (7M)-1',8-dimethyl-7-(2-methylpyridin-4-yl)spiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one × 1 EDO 1,2-ETHANEDIOL × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；10-16 % PEG-3350, 2-4% Tryptone, 50 mM HEPES pH = 7.0
1:1 drop ratio
corcrystal:14 mg/mL protein incubated with 10 mM ligand 1 h before drop set up
|
Resolution 1.90 Å R-free 0.252 |
| 9Z0D SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 41 Deposited 2025-10-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1878（315 aa）
|
Not recorded | ZN ZINC ION × 1 A1CZW N'-[3-(2-{[(7M)-8-methyl-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidin]-1'-yl]methyl}pyridin-3-yl)propanoyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutanehydrazide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；20-24 % PEG-3350, 150-300 mM Magnesium formate
1:1 drop ratio
crocrystalisation. 16 mg/mL protein incubated in 10 mM ligand 1 hour before tray set up
|
Resolution 1.65 Å R-free 0.238 |
| 9Z0D SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 41 Deposited 2025-10-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1564–1878（315 aa）
|
Not recorded | ZN ZINC ION × 1 A1CZW N'-[3-(2-{[(7M)-8-methyl-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidin]-1'-yl]methyl}pyridin-3-yl)propanoyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutanehydrazide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；20-24 % PEG-3350, 150-300 mM Magnesium formate
1:1 drop ratio
crocrystalisation. 16 mg/mL protein incubated in 10 mM ligand 1 hour before tray set up
|
Resolution 1.65 Å R-free 0.238 |
| 9Z0D SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 41 Deposited 2025-10-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1564–1878（315 aa）
|
Not recorded | ZN ZINC ION × 1 A1CZW N'-[3-(2-{[(7M)-8-methyl-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidin]-1'-yl]methyl}pyridin-3-yl)propanoyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutanehydrazide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；20-24 % PEG-3350, 150-300 mM Magnesium formate
1:1 drop ratio
crocrystalisation. 16 mg/mL protein incubated in 10 mM ligand 1 hour before tray set up
|
Resolution 1.65 Å R-free 0.238 |
| 9Z0D SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 41 Deposited 2025-10-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1564–1878（315 aa）
|
Not recorded | ZN ZINC ION × 1 A1CZW N'-[3-(2-{[(7M)-8-methyl-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidin]-1'-yl]methyl}pyridin-3-yl)propanoyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutanehydrazide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；20-24 % PEG-3350, 150-300 mM Magnesium formate
1:1 drop ratio
crocrystalisation. 16 mg/mL protein incubated in 10 mM ligand 1 hour before tray set up
|
Resolution 1.65 Å R-free 0.238 |
| 9Z6B Crystal structure of SARS-CoV-2 PLpro in complex with compound 10 Deposited 2025-11-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1881（318 aa）
|
Not recorded | ZN ZINC ION × 1 A1C09 methyl 4-{[(2E)-2-{[(2S)-3-amino-2-{1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidin-4-yl}propanoyl]imino}acetyl]amino}butanoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；1.8 M sodium/potassium phosphate pH 8.2
|
Resolution 2.70 Å R-free 0.261 |
| 9Z6C Crystal structure of SARS-CoV-2 PLpro in complex with compound 14 Deposited 2025-11-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1564–1881（318 aa）
|
Not recorded | A1C1A methyl 4-{[(2E)-2-{[(2S)-3-amino-2-(1-{(1R)-1-[7-(propan-2-yl)naphthalen-1-yl]ethyl}piperidin-4-yl)propanoyl]imino}acetyl]amino}butanoate × 1 CL CHLORIDE ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290.15 K；3.5 M Sodium formate
|
Resolution 2.06 Å R-free 0.247 |
| 9Z6C Crystal structure of SARS-CoV-2 PLpro in complex with compound 14 Deposited 2025-11-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1564–1881（318 aa）
|
Not recorded | A1C1A methyl 4-{[(2E)-2-{[(2S)-3-amino-2-(1-{(1R)-1-[7-(propan-2-yl)naphthalen-1-yl]ethyl}piperidin-4-yl)propanoyl]imino}acetyl]amino}butanoate × 1 CL CHLORIDE ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290.15 K；3.5 M Sodium formate
|
Resolution 2.06 Å R-free 0.247 |
| 9Z74 X-ray structure of SARS-CoV-2 main protease V186G covalently bound to inhibitor Nirmatrelvir at 1.81 A Deposited 2025-11-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Mutation：V186G | 4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL
|
Resolution 1.81 Å R-free 0.206 |
| 9ZJ1 Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor NN-IV-169 Deposited 2025-12-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.50 Å R-free 0.192 |
| 9ZJ2 Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor AMJ-II-122 Deposited 2025-12-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.50 Å R-free 0.188 |
| 9ZJ3 Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor AMJ-II-72 Deposited 2025-12-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.10 Å R-free 0.231 |
| 9ZJ4 Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor IKR-I-45 Deposited 2025-12-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.44 Å R-free 0.266 |
| 9ZJ5 Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor IKR-I-52 Deposited 2025-12-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.76 Å R-free 0.218 |
| 9ZJ6 Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor PSR-I-162 Deposited 2025-12-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.52 Å R-free 0.181 |
| 9ZNL X-ray structure of SARS-CoV-2 main protease covalently bound to inhibitor GRL-050-22 at 1.16 A Deposited 2025-12-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1C3L (3S)-N-[(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(4-phenyl-1,3-thiazol-2-yl)propan-2-yl]-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL
|
Resolution 1.16 Å R-free 0.159 |
| 9ZO3 X-ray structure of SARS-CoV-2 main protease covalently bound to inhibitor GRL-062-22 at 1.65 A Deposited 2025-12-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3569（306 aa）
|
Not recorded | A1C3M (3S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL
|
Resolution 1.65 Å R-free 0.196 |
| 9ZZH Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor CSD-V-169 Deposited 2026-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
3264–3568（305 aa）
Fragment：Full Length
Chain B
3264–3568（305 aa）
Fragment：Full Length
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.87 Å R-free 0.212 |
3350 other PDB entries and 4322 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | R1AB_SARS2 |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 3–318； UniProt 1563–1878 Author chain C； PDBConstruct 3–318； UniProt 1563–1878 Author chain E； PDBConstruct 3–318； UniProt 1563–1878 |
