← Back to search
5rei

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434856

Method: X-RAY DIFFRACTION Dmax: 75.2 Å Quality: REASONABLE
▼

1. Protein Identity and Related Structures Protein Identity & Related Structures

3C-like proteinase

Severe acute respiratory syndrome coronavirus 2

UniProt P0DTD1

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 homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 3264–3569 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

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 5REI 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different 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 ligand/ion 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 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 mutation/modification Different ligand/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 ligand/ion Different experimental conditions Different structure-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 oligomeric state 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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
5REJ PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102241 Deposited 2020-03-15 Different ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 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 ligand/ion Different 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 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 ligand/ion 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 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 ligand/ion Different 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 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 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 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 ligand/ion Different 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 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 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 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 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 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 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 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 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 ligand/ion Different 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 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 ligand/ion Different 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 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 oligomeric state 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 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
6XA9 SARS CoV-2 PLpro in complex with ISG15 C-terminal domain propargylamide Deposited 2020-06-04 Different construct Different oligomeric state 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 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
6XA9 SARS CoV-2 PLpro in complex with ISG15 C-terminal domain propargylamide Deposited 2020-06-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1563–1878（316 aa） Fragment：UNP residues 1563-1878
Not recorded 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
6XA9 SARS CoV-2 PLpro in complex with ISG15 C-terminal domain propargylamide Deposited 2020-06-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1563–1878（316 aa） Fragment：UNP residues 1563-1878
Not recorded 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
6XAA SARS CoV-2 PLpro in complex with ubiquitin propargylamide Deposited 2020-06-04 Different construct Different oligomeric state 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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 ligand/ion Different 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion 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 ligand/ion Different experimental conditions Different structure-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 mutation/modification Different ligand/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 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 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 ligand/ion Different experimental conditions Different structure-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 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 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 ligand/ion Different 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 ligand/ion Different 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 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 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 oligomeric state 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 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different 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 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 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 mutation/modification Different ligand/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 ligand/ion Different 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 mutation/modification Different ligand/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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 mutation/modification Different ligand/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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 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 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 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 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 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 ligand/ion Different 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 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 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 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 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 oligomeric state 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 oligomeric state 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 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 ligand/ion Different 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 ligand/ion Different 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 mutation/modification Different ligand/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 ligand/ion Different 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 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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 ligand/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 ligand/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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 ligand/ion Different 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 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 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 ligand/ion Different experimental conditions Different 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 ligand/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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 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 ligand/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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 ligand/ion Different 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 ligand/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 ligand/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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 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 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 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 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 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 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 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 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 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 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 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 ligand/ion Different 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 ligand/ion Different 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 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion 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 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 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 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 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 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 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 ligand/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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 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 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 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 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 ligand/ion Different 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 ligand/ion Different 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 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 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 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 mutation/modification Different ligand/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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 mutation/modification Different ligand/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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 mutation/modification Different ligand/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 ligand/ion Different 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 mutation/modification Different ligand/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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion 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 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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 ligand/ion Different 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 ligand/ion Different 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 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 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 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 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 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 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 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 ligand/ion Different 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 ligand/ion Different 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 ligand/ion Different 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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 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 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 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 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 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 ligand/ion 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 mutation/modification Different ligand/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 ligand/ion 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 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 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 ligand/ion Different 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 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 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 ligand/ion Different experimental conditions Different 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 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 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 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 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 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 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 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 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 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 ligand/ion 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 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 ligand/ion 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 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 ligand/ion 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 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 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 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 ligand/ion Different experimental conditions Different structure-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 mutation/modification Different ligand/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 ligand/ion Different experimental conditions Different structure-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 mutation/modification Different ligand/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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 mutation/modification Different ligand/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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 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 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 ligand/ion Different experimental conditions Different structure-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 mutation/modification Different ligand/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 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 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 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 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 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 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 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 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 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 ligand/ion Different experimental conditions Different structure-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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 mutation/modification Different ligand/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 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 ligand/ion Different experimental conditions Different structure-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 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 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-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate × 2 XFR (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid × 2 PG4 TETRAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；20% (w/v) PEG 2,000 MME, 100 mM Tris, 200 mM Trimethylamine N-oxide dihydrate
Resolution 1.65 Å R-free 0.219
8F45 Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl dimethyl sulfane inhibitor (cyclopropyl ketoamide warhead) Deposited 2022-11-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 3264–3568（305 aa）
Chain B 3264–3568（305 aa）
Not recorded XF8 (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$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 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 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 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 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 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 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 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 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 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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 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 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 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 oligomeric state 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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 ligand/ion Different experimental conditions Different structure-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 mutation/modification Different ligand/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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 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 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 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 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 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 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 ligand/ion Different 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 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 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 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 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 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/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 mutation/modification Different ligand/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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/ion Different 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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 oligomeric state 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 ligand/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 ligand/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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion Different 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 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 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 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 ligand/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 ligand/ion Different experimental conditions Different structure-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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification Different ligand/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 ligand/ion Different experimental conditions Different structure-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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 mutation/modification Different ligand/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 ligand/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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 mutation/modification Different ligand/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 ligand/ion Different experimental conditions Different structure-quality metrics 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 mutation/modification Different ligand/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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 mutation/modification Different ligand/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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 mutation/modification Different ligand/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 ligand/ion Different experimental conditions Different structure-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 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 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 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 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 mutation/modification Different ligand/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 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 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 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 ligand/ion Different 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 ligand/ion Different 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 mutation/modification Different ligand/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 ligand/ion Different 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 mutation/modification Different ligand/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 ligand/ion Different 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 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 ligand/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 ligand/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 ligand/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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 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 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 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 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 ligand/ion Different 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 oligomeric state 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 oligomeric state 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 oligomeric state 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 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 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 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 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 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 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 ligand/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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 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 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 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 ligand/ion Different 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion Different experimental conditions Different structure-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 mutation/modification Different ligand/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 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 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 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 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 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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 mutation/modification Different ligand/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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different experimental conditions Different structure-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 ligand/ion Different 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 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 ligand/ion Different experimental conditions Different structure-quality metrics 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 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 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 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 ligand/ion Different 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 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 ligand/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 oligomeric state 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 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 oligomeric state 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 oligomeric state 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 ligand/ion Different 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 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 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 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 ligand/ion Different 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 mutation/modification Different ligand/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 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 ligand/ion Different 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 mutation/modification Different ligand/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 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 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 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 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 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 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 ligand/ion Different 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 ligand/ion Different 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 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 4324 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 1–306； UniProt 3264–3569

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 5rei

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 5rei
Download Download
▼

2. Structure Basics 2. Structure Basics

Entry ID entry_id5rei
Deposition date deposition_date2020-03-15
Structure title titlePanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434856
Keywords keywordsSGC - Diamond I04-1 fragment screening, PanDDA, XChemExplorer, HYDROLASE-HYDROLASE INHIBITOR complex; HYDROLASE/HYDROLASE INHIBITOR
Experimental Method methodX-RAY DIFFRACTION
▼

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier22.37 Å
Radius of gyration Rg (electron density) rg_electron21.67 Å
Forward intensity I(0) i020330600.00
Molecular weight molecular_weight33946.0 kDa
Excluded volume excluded_volume42302 ų
Envelope volume envelope_volume49722 ų
Hydration-shell volume shell_volume19995 ų
Envelope diameter envelope_diameter79.8 Å
Shell Rg shell_rg27.45 Å
Envelope Rg envelope_rg21.90 Å
Shape Rg shape_rg21.65 Å
Total Rg total_rg22.47 Å
Total atoms total_atoms2373
Residues n_residues304
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
▼

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax75.2 Å
Rg (real space) rg_real23.19 Å
Rg uncertainty (real space) rg_real_error0.19 Å
I(0) (real space) i0_real2.0250e+07
I(0) uncertainty (real space) i0_real_error2.1980e+05
Rg (reciprocal space) rg_reciprocal22.45 Å
I(0) (reciprocal space) i0_reciprocal20330000.0000
Solution quality estimate total_estimate0.6580
Solution quality rating solution_quality REASONABLE a REASONABLE solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary22.8 Å
Skewness Skewness skewness0.510
Kurtosis Kurtosis kurtosis-0.324
Angular range angular_range— – 0.3550 Å−1
Current regularization parameter α current_alpha6.2310
Highest regularization parameter α highest_alpha8151000.0000
Real-space data points n_real_points67
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.809; Stabil: 0.901; Sysdev: 0.000; Positv: 1.000; Valcen: 0.917; Smooth: 0.538
▶

5. Crystallography and Experiment 5. Crystallography & Experiment

▶

6. Entities and Polymers Entities & Polymers (4)

▼

7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (1 domains)

Domain ID domain_idd5reia_
Class classb — All beta proteins
Fold Fold foldb.47 — Trypsin-like serine proteases
Superfamily Superfamily superfamilyb.47.1 — Trypsin-like serine proteases
Family Family familyb.47.1.4 — Viral cysteine protease of trypsin fold

CATH v4.4 (3 domains)

Domain ID domain_id5reiA01
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology10 — Thrombin, subunit H
Homologous superfamily homologous superfamily10 — Trypsin-like serine proteases
Domain ID domain_id5reiA02
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology10 — Thrombin, subunit H
Homologous superfamily homologous superfamily10 — Trypsin-like serine proteases
Domain ID domain_id5reiA03
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology1840 — main proteinase (3clpro) structure, domain 3
Homologous superfamily homologous superfamily10 — main proteinase (3clpro) structure, domain 3
▶

8. Citations (1)

▶

9. Files and Curves (10)