Non-structural protein 3
Chikungunya virus
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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 1334–1493 | Fragment：sequence database residues 1334-1493 Non-standard monomer：Yes (specific site not provided by mmCIF) | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；46% PEG 600, 100 mM hepes, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K | Resolution 1.90 Å R-free 0.201 |
| 2 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain B； UniProt 1334–1493 | Fragment：sequence database residues 1334-1493 Non-standard monomer：Yes (specific site not provided by mmCIF) | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；46% PEG 600, 100 mM hepes, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K | Resolution 1.90 Å R-free 0.201 |
| 3 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain C； UniProt 1334–1493 | Fragment：sequence database residues 1334-1493 Non-standard monomer：Yes (specific site not provided by mmCIF) | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；46% PEG 600, 100 mM hepes, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K | Resolution 1.90 Å R-free 0.201 |
| 4 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain D； UniProt 1334–1493 | Fragment：sequence database residues 1334-1493 Non-standard monomer：Yes (specific site not provided by mmCIF) | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；46% PEG 600, 100 mM hepes, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K | Resolution 1.90 Å R-free 0.201 |
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 3GPO | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 3GPG Crystal structure of macro domain of Chikungunya virus Deposited 2009-03-23 | Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：sequence database residues 1334-1493
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；46% PEG 600, 100 mM hepes, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.65 Å R-free 0.196 |
| 3GPG Crystal structure of macro domain of Chikungunya virus Deposited 2009-03-23 | Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：sequence database residues 1334-1493
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；46% PEG 600, 100 mM hepes, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.65 Å R-free 0.196 |
| 3GPG Crystal structure of macro domain of Chikungunya virus Deposited 2009-03-23 | Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：sequence database residues 1334-1493
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；46% PEG 600, 100 mM hepes, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.65 Å R-free 0.196 |
| 3GPG Crystal structure of macro domain of Chikungunya virus Deposited 2009-03-23 | Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：sequence database residues 1334-1493
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；46% PEG 600, 100 mM hepes, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.65 Å R-free 0.196 |
| 3GPQ Crystal structure of macro domain of Chikungunya virus in complex with RNA Deposited 2009-03-23 | Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics | Assembly 1 Protein–RNA Monomer；Protein × 1 PDB declaration: dimeric |
Chain A
1334–1493（160 aa）
Fragment：sequence database residues 1334-1493
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；46% PEG 600, 100 mM hepes, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.260 |
| 3GPQ Crystal structure of macro domain of Chikungunya virus in complex with RNA Deposited 2009-03-23 | Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics | Assembly 2 Protein–RNA Monomer；Protein × 1 PDB declaration: dimeric |
Chain B
1334–1493（160 aa）
Fragment：sequence database residues 1334-1493
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；46% PEG 600, 100 mM hepes, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.260 |
| 3GPQ Crystal structure of macro domain of Chikungunya virus in complex with RNA Deposited 2009-03-23 | Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：sequence database residues 1334-1493
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；46% PEG 600, 100 mM hepes, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.260 |
| 3GPQ Crystal structure of macro domain of Chikungunya virus in complex with RNA Deposited 2009-03-23 | Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：sequence database residues 1334-1493
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；46% PEG 600, 100 mM hepes, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.260 |
| 4TU0 CRYSTAL STRUCTURE OF CHIKUNGUNYA VIRUS NSP3 MACRO DOMAIN IN COMPLEX WITH A 2'-5' OLIGOADENYLATE TRIMER Deposited 2014-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Monomer；Protein × 1 PDB declaration: Dimeric |
Chain A
1334–1493（160 aa）
Fragment：UNP RESIDUES 1334-1493
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.4；293 K；46% PEG 600, 100MM HEPES, PH 7.4,
VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K
|
Resolution 2.30 Å R-free 0.230 |
| 4TU0 CRYSTAL STRUCTURE OF CHIKUNGUNYA VIRUS NSP3 MACRO DOMAIN IN COMPLEX WITH A 2'-5' OLIGOADENYLATE TRIMER Deposited 2014-06-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: Monomeric |
Chain B
1334–1493（160 aa）
Fragment：UNP RESIDUES 1334-1493
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.4；293 K；46% PEG 600, 100MM HEPES, PH 7.4,
VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K
|
Resolution 2.30 Å R-free 0.230 |
| 4TU0 CRYSTAL STRUCTURE OF CHIKUNGUNYA VIRUS NSP3 MACRO DOMAIN IN COMPLEX WITH A 2'-5' OLIGOADENYLATE TRIMER Deposited 2014-06-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: Monomeric |
Chain C
1334–1493（160 aa）
Fragment：UNP RESIDUES 1334-1493
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.4；293 K；46% PEG 600, 100MM HEPES, PH 7.4,
VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K
|
Resolution 2.30 Å R-free 0.230 |
| 4TU0 CRYSTAL STRUCTURE OF CHIKUNGUNYA VIRUS NSP3 MACRO DOMAIN IN COMPLEX WITH A 2'-5' OLIGOADENYLATE TRIMER Deposited 2014-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein–RNA Monomer；Protein × 1 PDB declaration: Dimeric |
Chain D
1334–1493（160 aa）
Fragment：UNP RESIDUES 1334-1493
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.4；293 K；46% PEG 600, 100MM HEPES, PH 7.4,
VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K
|
Resolution 2.30 Å R-free 0.230 |
| 6Z0U CryoEM structure of the Chikungunya virus nsP1 complex Deposited 2020-05-11 | 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
1–472（472 aa）
Chain BA
1–472（472 aa）
Chain C
1–472（472 aa）
Chain DA
1–472（472 aa）
Chain E
1–472（472 aa）
Chain FA
1–472（472 aa）
Chain G
1–472（472 aa）
Chain HA
1–472（472 aa）
Chain I
1–472（472 aa）
Chain JA
1–472（472 aa）
Chain K
1–472（472 aa）
Chain LA
1–472（472 aa）
Chain M
1–472（472 aa）
Chain NA
1–472（472 aa）
Chain O
1–472（472 aa）
Chain PA
1–472（472 aa）
Chain Q
1–472（472 aa）
Chain RA
1–472（472 aa）
Chain S
1–472（472 aa）
Chain TA
1–472（472 aa）
Chain V
1–472（472 aa）
Chain VA
1–472（472 aa）
Chain X
1–472（472 aa）
Chain Z
1–472（472 aa）
|
Not recorded | ZN ZINC ION × 24 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE；3ul of sample was spotted onto the grid and hand blotted prior to plunge freezing.
|
Resolution 2.90 Å |
| 6Z0V CryoEM structure of the Chikungunya virus nsP1 complex Deposited 2020-05-11 | 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 × 12 PDB declaration: dodecameric |
Chain A
1–472（472 aa）
Chain C
1–472（472 aa）
Chain E
1–472（472 aa）
Chain G
1–472（472 aa）
Chain I
1–472（472 aa）
Chain K
1–472（472 aa）
Chain M
1–472（472 aa）
Chain O
1–472（472 aa）
Chain Q
1–472（472 aa）
Chain S
1–472（472 aa）
Chain V
1–472（472 aa）
Chain X
1–472（472 aa）
|
Not recorded | ZN ZINC ION × 12 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE；3ul of sample was spotted onto the grid and hand blotted prior to plunge freezing.
|
Resolution 2.60 Å |
| 7DOP Structural insights into viral RNA capping and plasma membrane targeting by Chikungunya virus nonstructural protein 1 Deposited 2020-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric |
Chain A
1–516（516 aa）
Chain B
1–516（516 aa）
Chain C
1–516（516 aa）
Chain D
1–516（516 aa）
Chain E
1–516（516 aa）
Chain F
1–516（516 aa）
Chain G
1–516（516 aa）
Chain H
1–516（516 aa）
Chain I
1–516（516 aa）
Chain J
1–516（516 aa）
Chain K
1–516（516 aa）
Chain L
1–516（516 aa）
|
Not recorded | ZN ZINC ION × 12 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.38 Å |
| 7FGG Cryo-EM Structure of Chikungunya Virus Nonstructural Protein 1 with m7GTP Deposited 2021-07-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric |
Chain A
1–516（516 aa）
Chain B
1–516（516 aa）
Chain C
1–516（516 aa）
Chain D
1–516（516 aa）
Chain E
1–516（516 aa）
Chain F
1–516（516 aa）
Chain G
1–516（516 aa）
Chain H
1–516（516 aa）
Chain I
1–516（516 aa）
Chain J
1–516（516 aa）
Chain K
1–516（516 aa）
Chain L
1–516（516 aa）
|
Not recorded | ZN ZINC ION × 12 SAH S-ADENOSYL-L-HOMOCYSTEINE × 12 MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE × 12 MG MAGNESIUM ION × 12 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.19 Å |
| 7FGH Cryo-EM Structure of Chikungunya Virus Nonstructural Protein 1 with m7GMP Deposited 2021-07-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric |
Chain A
1–516（516 aa）
Chain B
1–516（516 aa）
Chain C
1–516（516 aa）
Chain D
1–516（516 aa）
Chain E
1–516（516 aa）
Chain F
1–516（516 aa）
Chain G
1–516（516 aa）
Chain H
1–516（516 aa）
Chain I
1–516（516 aa）
Chain J
1–516（516 aa）
Chain K
1–516（516 aa）
Chain L
1–516（516 aa）
|
Not recorded | ZN ZINC ION × 12 SAH S-ADENOSYL-L-HOMOCYSTEINE × 12 G7M N7-METHYL-GUANOSINE-5'-MONOPHOSPHATE × 12 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.18 Å |
| 7FGI Cryo-EM Structure of Chikungunya Virus Nonstructural Protein 1 with m7Gppp-AU Deposited 2021-07-27 | 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 × 12 PDB declaration: 24-meric |
Chain A
1–516（516 aa）
Chain B
1–516（516 aa）
Chain C
1–516（516 aa）
Chain D
1–516（516 aa）
Chain E
1–516（516 aa）
Chain F
1–516（516 aa）
Chain G
1–516（516 aa）
Chain H
1–516（516 aa）
Chain I
1–516（516 aa）
Chain J
1–516（516 aa）
Chain K
1–516（516 aa）
Chain L
1–516（516 aa）
|
Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A | ZN ZINC ION × 12 SAH S-ADENOSYL-L-HOMOCYSTEINE × 12 MG MAGNESIUM ION × 12 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.51 Å |
| 7H6J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z100643660 (CHIKV_MacB-x0270) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 LFO N,1-dimethyl-1H-indole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.218 |
| 7H6J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z100643660 (CHIKV_MacB-x0270) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.218 |
| 7H6J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z100643660 (CHIKV_MacB-x0270) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.218 |
| 7H6J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z100643660 (CHIKV_MacB-x0270) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.218 |
| 7H6K Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 (CHIKV_MacB-x0281) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.33 Å R-free 0.201 |
| 7H6K Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 (CHIKV_MacB-x0281) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.33 Å R-free 0.201 |
| 7H6K Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 (CHIKV_MacB-x0281) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 2 K34 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.33 Å R-free 0.201 |
| 7H6K Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 (CHIKV_MacB-x0281) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.33 Å R-free 0.201 |
| 7H6L Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104492884 (CHIKV_MacB-x0289) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.33 Å R-free 0.205 |
| 7H6L Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104492884 (CHIKV_MacB-x0289) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.33 Å R-free 0.205 |
| 7H6L Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104492884 (CHIKV_MacB-x0289) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 3 SFY 4-amino-N-(pyridin-2-yl)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.33 Å R-free 0.205 |
| 7H6L Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104492884 (CHIKV_MacB-x0289) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.33 Å R-free 0.205 |
| 7H6M Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079168976 (CHIKV_MacB-x0294) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 YXK [1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.204 |
| 7H6M Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079168976 (CHIKV_MacB-x0294) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 YXK [1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.204 |
| 7H6M Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079168976 (CHIKV_MacB-x0294) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.204 |
| 7H6M Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079168976 (CHIKV_MacB-x0294) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.204 |
| 7H6N Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079512010 (CHIKV_MacB-x0295) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.213 |
| 7H6N Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079512010 (CHIKV_MacB-x0295) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 UWS 6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.213 |
| 7H6N Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079512010 (CHIKV_MacB-x0295) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.213 |
| 7H6N Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079512010 (CHIKV_MacB-x0295) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.213 |
| 7H6O Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1102357527 (CHIKV_MacB-x0300) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 CL CHLORIDE ION × 2 YX6 N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.219 |
| 7H6O Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1102357527 (CHIKV_MacB-x0300) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.219 |
| 7H6O Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1102357527 (CHIKV_MacB-x0300) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 2 A1AP2 N-[(3S)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.219 |
| 7H6O Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1102357527 (CHIKV_MacB-x0300) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.219 |
| 7H6P Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1129283193 (CHIKV_MacB-x0305) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.209 |
| 7H6P Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1129283193 (CHIKV_MacB-x0305) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.209 |
| 7H6P Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1129283193 (CHIKV_MacB-x0305) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 SZY N-(4-methylpyridin-3-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.209 |
| 7H6P Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1129283193 (CHIKV_MacB-x0305) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.209 |
| 7H6Q Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1148165337 (CHIKV_MacB-x0312) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 YG5 2-(1H-indazol-1-yl)-N,N-dimethylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.206 |
| 7H6Q Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1148165337 (CHIKV_MacB-x0312) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.206 |
| 7H6Q Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1148165337 (CHIKV_MacB-x0312) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 YG5 2-(1H-indazol-1-yl)-N,N-dimethylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.206 |
| 7H6Q Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1148165337 (CHIKV_MacB-x0312) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 YG5 2-(1H-indazol-1-yl)-N,N-dimethylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.206 |
| 7H6R Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1154747269 (CHIKV_MacB-x0314) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.213 |
| 7H6R Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1154747269 (CHIKV_MacB-x0314) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 A1AM7 3-(2-hydroxyethyl)pyrimidin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.213 |
| 7H6R Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1154747269 (CHIKV_MacB-x0314) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 A1AM7 3-(2-hydroxyethyl)pyrimidin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.213 |
| 7H6R Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1154747269 (CHIKV_MacB-x0314) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 A1AM7 3-(2-hydroxyethyl)pyrimidin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.213 |
| 7H6S Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1162778919 (CHIKV_MacB-x0316) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.205 |
| 7H6S Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1162778919 (CHIKV_MacB-x0316) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.205 |
| 7H6S Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1162778919 (CHIKV_MacB-x0316) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 A1AP3 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.205 |
| 7H6S Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1162778919 (CHIKV_MacB-x0316) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.205 |
| 7H6T Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1165350851 (CHIKV_MacB-x0317) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.34 Å R-free 0.206 |
| 7H6T Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1165350851 (CHIKV_MacB-x0317) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.34 Å R-free 0.206 |
| 7H6T Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1165350851 (CHIKV_MacB-x0317) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 A1AJZ 4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.34 Å R-free 0.206 |
| 7H6T Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1165350851 (CHIKV_MacB-x0317) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.34 Å R-free 0.206 |
| 7H6U Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1216833237 (CHIKV_MacB-x0353) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 A1AJ2 N-methylisoquinolin-1-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.48 Å R-free 0.224 |
| 7H6U Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1216833237 (CHIKV_MacB-x0353) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 A1AJ2 N-methylisoquinolin-1-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.48 Å R-free 0.224 |
| 7H6U Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1216833237 (CHIKV_MacB-x0353) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.48 Å R-free 0.224 |
| 7H6U Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1216833237 (CHIKV_MacB-x0353) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.48 Å R-free 0.224 |
| 7H6V Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1262633486 (CHIKV_MacB-x0394) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.206 |
| 7H6V Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1262633486 (CHIKV_MacB-x0394) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.206 |
| 7H6V Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1262633486 (CHIKV_MacB-x0394) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.206 |
| 7H6V Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1262633486 (CHIKV_MacB-x0394) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 UQJ 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.206 |
| 7H6W Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1267773765 (CHIKV_MacB-x0398) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.211 |
| 7H6W Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1267773765 (CHIKV_MacB-x0398) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.211 |
| 7H6W Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1267773765 (CHIKV_MacB-x0398) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE 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 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.211 |
| 7H6W Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1267773765 (CHIKV_MacB-x0398) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.211 |
| 7H6X Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1267800292 (CHIKV_MacB-x0399) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 O2A N-methyl-1H-indole-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.33 Å R-free 0.211 |
| 7H6X Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1267800292 (CHIKV_MacB-x0399) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 O2A N-methyl-1H-indole-7-carboxamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.33 Å R-free 0.211 |
| 7H6X Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1267800292 (CHIKV_MacB-x0399) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 O2A N-methyl-1H-indole-7-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.33 Å R-free 0.211 |
| 7H6X Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1267800292 (CHIKV_MacB-x0399) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 O2A N-methyl-1H-indole-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.33 Å R-free 0.211 |
| 7H6Y Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1270393711 (CHIKV_MacB-x0404) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 Z5C 5-(methoxymethyl)-1,2-oxazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.210 |
| 7H6Y Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1270393711 (CHIKV_MacB-x0404) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.210 |
| 7H6Y Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1270393711 (CHIKV_MacB-x0404) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 Z5C 5-(methoxymethyl)-1,2-oxazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.210 |
| 7H6Y Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1270393711 (CHIKV_MacB-x0404) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.210 |
| 7H6Z Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1272494722 (CHIKV_MacB-x0406) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 LF6 {(1R,2R)-2-[(Z)-(3-methyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]cyclopentyl}methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.32 Å R-free 0.202 |
| 7H6Z Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1272494722 (CHIKV_MacB-x0406) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 LF6 {(1R,2R)-2-[(Z)-(3-methyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]cyclopentyl}methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.32 Å R-free 0.202 |
| 7H6Z Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1272494722 (CHIKV_MacB-x0406) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.32 Å R-free 0.202 |
| 7H6Z Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1272494722 (CHIKV_MacB-x0406) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.32 Å R-free 0.202 |
| 7H70 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1400796579 (CHIKV_MacB-x0436) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 A1AP4 (3S)-3-(cyclohexylmethyl)piperazin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.209 |
| 7H70 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1400796579 (CHIKV_MacB-x0436) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.209 |
| 7H70 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1400796579 (CHIKV_MacB-x0436) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 A1AP4 (3S)-3-(cyclohexylmethyl)piperazin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.209 |
| 7H70 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1400796579 (CHIKV_MacB-x0436) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.209 |
| 7H71 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1416571195 (CHIKV_MacB-x0441) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.32 Å R-free 0.202 |
| 7H71 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1416571195 (CHIKV_MacB-x0441) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.32 Å R-free 0.202 |
| 7H71 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1416571195 (CHIKV_MacB-x0441) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.32 Å R-free 0.202 |
| 7H71 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1416571195 (CHIKV_MacB-x0441) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 WZ7 2-[(cyclopent-3-en-1-yl)amino]pyridine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.32 Å R-free 0.202 |
| 7H72 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1562205518 (CHIKV_MacB-x0477) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 CL CHLORIDE ION × 2 W17 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.36 Å R-free 0.206 |
| 7H72 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1562205518 (CHIKV_MacB-x0477) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.36 Å R-free 0.206 |
| 7H72 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1562205518 (CHIKV_MacB-x0477) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.36 Å R-free 0.206 |
| 7H72 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1562205518 (CHIKV_MacB-x0477) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 W17 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.36 Å R-free 0.206 |
| 7H73 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1730522163 (CHIKV_MacB-x0505) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 Q7X 1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.207 |
| 7H73 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1730522163 (CHIKV_MacB-x0505) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 Q7X 1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.207 |
| 7H73 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1730522163 (CHIKV_MacB-x0505) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 2 Q7X 1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.207 |
| 7H73 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1730522163 (CHIKV_MacB-x0505) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.207 |
| 7H74 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z184825330 (CHIKV_MacB-x0522) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 A1AP5 2-ethoxy-N,N-dimethylpyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.213 |
| 7H74 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z184825330 (CHIKV_MacB-x0522) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 A1AP5 2-ethoxy-N,N-dimethylpyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.213 |
| 7H74 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z184825330 (CHIKV_MacB-x0522) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.213 |
| 7H74 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z184825330 (CHIKV_MacB-x0522) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 A1AP5 2-ethoxy-N,N-dimethylpyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.213 |
| 7H75 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z19755216 (CHIKV_MacB-x0540) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.209 |
| 7H75 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z19755216 (CHIKV_MacB-x0540) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.209 |
| 7H75 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z19755216 (CHIKV_MacB-x0540) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 TT3 2-(3-fluorophenoxy)-N,N-dimethylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.209 |
| 7H75 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z19755216 (CHIKV_MacB-x0540) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.209 |
| 7H76 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z198194396 (CHIKV_MacB-x0543) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 K2M 4-(furan-2-carbonyl)piperazine-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.207 |
| 7H76 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z198194396 (CHIKV_MacB-x0543) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 K2M 4-(furan-2-carbonyl)piperazine-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.207 |
| 7H76 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z198194396 (CHIKV_MacB-x0543) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 K2M 4-(furan-2-carbonyl)piperazine-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.207 |
| 7H76 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z198194396 (CHIKV_MacB-x0543) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.207 |
| 7H77 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z198195770 (CHIKV_MacB-x0544) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.215 |
| 7H77 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z198195770 (CHIKV_MacB-x0544) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.215 |
| 7H77 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z198195770 (CHIKV_MacB-x0544) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.215 |
| 7H77 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z198195770 (CHIKV_MacB-x0544) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 LJA N-[3-(carbamoylamino)phenyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.215 |
| 7H78 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z2033637875 (CHIKV_MacB-x0553) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 LRF N~2~-(4-cyano-3-methyl-1,2-thiazol-5-yl)-N~2~-methylglycinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.217 |
| 7H78 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z2033637875 (CHIKV_MacB-x0553) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 LRF N~2~-(4-cyano-3-methyl-1,2-thiazol-5-yl)-N~2~-methylglycinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.217 |
| 7H78 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z2033637875 (CHIKV_MacB-x0553) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.217 |
| 7H78 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z2033637875 (CHIKV_MacB-x0553) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.217 |
| 7H79 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z228586974 (CHIKV_MacB-x0585) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.218 |
| 7H79 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z228586974 (CHIKV_MacB-x0585) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 A1AJ8 (3-fluorophenyl)(piperazin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.218 |
| 7H79 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z228586974 (CHIKV_MacB-x0585) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 A1AJ8 (3-fluorophenyl)(piperazin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.218 |
| 7H79 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z228586974 (CHIKV_MacB-x0585) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 A1AJ8 (3-fluorophenyl)(piperazin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.218 |
| 7H7A Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z26333434 (CHIKV_MacB-x0620) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.36 Å R-free 0.204 |
| 7H7A Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z26333434 (CHIKV_MacB-x0620) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.36 Å R-free 0.204 |
| 7H7A Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z26333434 (CHIKV_MacB-x0620) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 RYM 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.36 Å R-free 0.204 |
| 7H7A Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z26333434 (CHIKV_MacB-x0620) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.36 Å R-free 0.204 |
| 7H7B Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z2692078340 (CHIKV_MacB-x0632) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 W1Y N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.217 |
| 7H7B Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z2692078340 (CHIKV_MacB-x0632) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.217 |
| 7H7B Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z2692078340 (CHIKV_MacB-x0632) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.217 |
| 7H7B Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z2692078340 (CHIKV_MacB-x0632) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.217 |
| 7H7C Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31504642 (CHIKV_MacB-x0692) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.203 |
| 7H7C Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31504642 (CHIKV_MacB-x0692) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.203 |
| 7H7C Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31504642 (CHIKV_MacB-x0692) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 WJD 2-methoxy-N-phenylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.203 |
| 7H7C Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31504642 (CHIKV_MacB-x0692) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 WJD 2-methoxy-N-phenylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.203 |
| 7H7D Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z422410426 (CHIKV_MacB-x0721) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.227 |
| 7H7D Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z422410426 (CHIKV_MacB-x0721) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 A1AP6 N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.227 |
| 7H7D Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z422410426 (CHIKV_MacB-x0721) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.227 |
| 7H7D Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z422410426 (CHIKV_MacB-x0721) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.227 |
| 7H7E Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z432057220 (CHIKV_MacB-x0732) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.204 |
| 7H7E Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z432057220 (CHIKV_MacB-x0732) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.204 |
| 7H7E Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z432057220 (CHIKV_MacB-x0732) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 UVG N,N-dimethyl-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.204 |
| 7H7E Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z432057220 (CHIKV_MacB-x0732) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.204 |
| 7H7F Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z4628744292 (CHIKV_MacB-x0756) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 A1AP7 4-(4-methyl-1H-pyrazol-5-yl)pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.216 |
| 7H7F Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z4628744292 (CHIKV_MacB-x0756) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.216 |
| 7H7F Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z4628744292 (CHIKV_MacB-x0756) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 A1AP7 4-(4-methyl-1H-pyrazol-5-yl)pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.216 |
| 7H7F Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z4628744292 (CHIKV_MacB-x0756) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 A1AP7 4-(4-methyl-1H-pyrazol-5-yl)pyridine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.216 |
| 7H7G Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z50145861 (CHIKV_MacB-x0760) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 CL CHLORIDE ION × 3 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 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.207 |
| 7H7G Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z50145861 (CHIKV_MacB-x0760) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 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 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.207 |
| 7H7G Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z50145861 (CHIKV_MacB-x0760) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 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 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.207 |
| 7H7G Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z50145861 (CHIKV_MacB-x0760) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 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 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.207 |
| 7H7H Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z600458168 (CHIKV_MacB-x0822) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 A1AP8 (2S)-1-(2-methyl-1H-imidazol-1-yl)propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.210 |
| 7H7H Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z600458168 (CHIKV_MacB-x0822) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.210 |
| 7H7H Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z600458168 (CHIKV_MacB-x0822) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.210 |
| 7H7H Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z600458168 (CHIKV_MacB-x0822) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.210 |
| 7H7I Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z606937774 (CHIKV_MacB-x0824) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 U0V 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.218 |
| 7H7I Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z606937774 (CHIKV_MacB-x0824) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.218 |
| 7H7I Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z606937774 (CHIKV_MacB-x0824) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.218 |
| 7H7I Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z606937774 (CHIKV_MacB-x0824) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.218 |
| 7H7J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z728939702 (CHIKV_MacB-x0839) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 KCC N-methylquinoxalin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.204 |
| 7H7J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z728939702 (CHIKV_MacB-x0839) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 KCC N-methylquinoxalin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.204 |
| 7H7J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z728939702 (CHIKV_MacB-x0839) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 KCC N-methylquinoxalin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.204 |
| 7H7J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z728939702 (CHIKV_MacB-x0839) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 KCC N-methylquinoxalin-2-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.204 |
| 7H7K Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z768399682 (CHIKV_MacB-x0858) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 K0D [(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.213 |
| 7H7K Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z768399682 (CHIKV_MacB-x0858) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 K0D [(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.213 |
| 7H7K Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z768399682 (CHIKV_MacB-x0858) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 K0D [(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.213 |
| 7H7K Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z768399682 (CHIKV_MacB-x0858) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 K0D [(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.213 |
| 7H7L Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z815437698 (CHIKV_MacB-x0864) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 Q7L (3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.209 |
| 7H7L Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z815437698 (CHIKV_MacB-x0864) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.209 |
| 7H7L Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z815437698 (CHIKV_MacB-x0864) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 Q7L (3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.209 |
| 7H7L Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z815437698 (CHIKV_MacB-x0864) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 Q7L (3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.209 |
| 7H7M Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z905065822 (CHIKV_MacB-x0888) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.199 |
| 7H7M Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z905065822 (CHIKV_MacB-x0888) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 ZV5 (5R)-1,3,7-triazaspiro[4.5]decane-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.199 |
| 7H7M Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z905065822 (CHIKV_MacB-x0888) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 A1AP9 (5S)-1,3,7-triazaspiro[4.5]decane-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.199 |
| 7H7M Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z905065822 (CHIKV_MacB-x0888) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.199 |
| 7H7N Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z915492990 (CHIKV_MacB-x0892) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 JO1 1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.202 |
| 7H7N Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z915492990 (CHIKV_MacB-x0892) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.202 |
| 7H7N Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z915492990 (CHIKV_MacB-x0892) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.202 |
| 7H7N Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z915492990 (CHIKV_MacB-x0892) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 JO1 1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.202 |
| 7H7O Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z952016136 (CHIKV_MacB-x0894) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 KBU 4-chloro-1H-benzimidazole × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.219 |
| 7H7O Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z952016136 (CHIKV_MacB-x0894) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 KBU 4-chloro-1H-benzimidazole × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.219 |
| 7H7O Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z952016136 (CHIKV_MacB-x0894) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 KBU 4-chloro-1H-benzimidazole × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.219 |
| 7H7O Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z952016136 (CHIKV_MacB-x0894) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.219 |
| 7H7P Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z32968340 (CHIKV_MacB-x0926) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 A1AQA [(2S)-2-methylpiperidin-1-yl](pyrazin-2-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.214 |
| 7H7P Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z32968340 (CHIKV_MacB-x0926) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 A1AQA [(2S)-2-methylpiperidin-1-yl](pyrazin-2-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.214 |
| 7H7P Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z32968340 (CHIKV_MacB-x0926) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.214 |
| 7H7P Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z32968340 (CHIKV_MacB-x0926) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 A1AQA [(2S)-2-methylpiperidin-1-yl](pyrazin-2-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.214 |
| 7H7Q Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z329734230 (CHIKV_MacB-x0927) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.56 Å R-free 0.231 |
| 7H7Q Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z329734230 (CHIKV_MacB-x0927) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 A1AQB (2M)-2-(3-aminophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.56 Å R-free 0.231 |
| 7H7Q Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z329734230 (CHIKV_MacB-x0927) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 2 A1AQB (2M)-2-(3-aminophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.56 Å R-free 0.231 |
| 7H7Q Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z329734230 (CHIKV_MacB-x0927) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 A1AQB (2M)-2-(3-aminophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.56 Å R-free 0.231 |
| 7H7R Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546965 (CHIKV_MacB-x0934) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 ONQ ~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.205 |
| 7H7R Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546965 (CHIKV_MacB-x0934) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.205 |
| 7H7R Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546965 (CHIKV_MacB-x0934) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 ONQ ~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.205 |
| 7H7R Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546965 (CHIKV_MacB-x0934) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 ONQ ~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.205 |
| 7H7S Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z335807570 (CHIKV_MacB-x0935) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 GT4 ~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.209 |
| 7H7S Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z335807570 (CHIKV_MacB-x0935) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 GT4 ~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.209 |
| 7H7S Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z335807570 (CHIKV_MacB-x0935) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 GT4 ~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.209 |
| 7H7S Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z335807570 (CHIKV_MacB-x0935) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 GT4 ~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.209 |
| 7H7T Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z385370362 (CHIKV_MacB-x0969) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 A1AQC (2,3-dihydro-1-benzofuran-5-yl)methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.34 Å R-free 0.206 |
| 7H7T Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z385370362 (CHIKV_MacB-x0969) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.34 Å R-free 0.206 |
| 7H7T Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z385370362 (CHIKV_MacB-x0969) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 A1AQC (2,3-dihydro-1-benzofuran-5-yl)methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.34 Å R-free 0.206 |
| 7H7T Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z385370362 (CHIKV_MacB-x0969) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 A1AQC (2,3-dihydro-1-benzofuran-5-yl)methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.34 Å R-free 0.206 |
| 7H7U Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with POB0112 (CHIKV_MacB-x0997) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.216 |
| 7H7U Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with POB0112 (CHIKV_MacB-x0997) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 A1AQD methyl (3S)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.216 |
| 7H7U Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with POB0112 (CHIKV_MacB-x0997) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 2 A1AQE methyl (3R)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.216 |
| 7H7U Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with POB0112 (CHIKV_MacB-x0997) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.216 |
| 7H7V Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00023823 (CHIKV_MacB-x1075) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 HEW 4-bromanylpyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.230 |
| 7H7V Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00023823 (CHIKV_MacB-x1075) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 HEW 4-bromanylpyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.230 |
| 7H7V Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00023823 (CHIKV_MacB-x1075) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.230 |
| 7H7V Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00023823 (CHIKV_MacB-x1075) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 HEW 4-bromanylpyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.230 |
| 7H7W Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00023825 (CHIKV_MacB-x1076) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.221 |
| 7H7W Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00023825 (CHIKV_MacB-x1076) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 HGQ 4-bromanyl-1~{H}-pyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.221 |
| 7H7W Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00023825 (CHIKV_MacB-x1076) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.221 |
| 7H7W Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00023825 (CHIKV_MacB-x1076) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.221 |
| 7H7X Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00024672 (CHIKV_MacB-x1091) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.221 |
| 7H7X Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00024672 (CHIKV_MacB-x1091) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.221 |
| 7H7X Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00024672 (CHIKV_MacB-x1091) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 UUS 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.221 |
| 7H7X Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00024672 (CHIKV_MacB-x1091) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 UUS 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.221 |
| 7H7Y Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1198386795 (CHIKV_MacB-x1103) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.207 |
| 7H7Y Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1198386795 (CHIKV_MacB-x1103) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 HUH 1~{H}-1,2,3-triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.207 |
| 7H7Y Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1198386795 (CHIKV_MacB-x1103) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 HUH 1~{H}-1,2,3-triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.207 |
| 7H7Y Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1198386795 (CHIKV_MacB-x1103) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 HUH 1~{H}-1,2,3-triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.207 |
| 7H7Z Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741970824 (CHIKV_MacB-x1108) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 2 T5V pyrimidin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.204 |
| 7H7Z Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741970824 (CHIKV_MacB-x1108) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 T5V pyrimidin-5-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.204 |
| 7H7Z Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741970824 (CHIKV_MacB-x1108) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 T5V pyrimidin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.204 |
| 7H7Z Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741970824 (CHIKV_MacB-x1108) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 T5V pyrimidin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.204 |
| 7H80 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57127349 (CHIKV_MacB-x1112) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 SZB succinimide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.78 Å R-free 0.244 |
| 7H80 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57127349 (CHIKV_MacB-x1112) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | SZB succinimide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.78 Å R-free 0.244 |
| 7H80 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57127349 (CHIKV_MacB-x1112) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 SZB succinimide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.78 Å R-free 0.244 |
| 7H80 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57127349 (CHIKV_MacB-x1112) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 SZB succinimide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.78 Å R-free 0.244 |
| 7H81 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z940713508 (CHIKV_MacB-x1114) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 BAQ pyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.228 |
| 7H81 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z940713508 (CHIKV_MacB-x1114) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 2 BAQ pyrrolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.228 |
| 7H81 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z940713508 (CHIKV_MacB-x1114) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 BAQ pyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.228 |
| 7H81 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z940713508 (CHIKV_MacB-x1114) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 BAQ pyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.228 |
| 7H82 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z275118248 (CHIKV_MacB-x1116) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 HVK pyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.214 |
| 7H82 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z275118248 (CHIKV_MacB-x1116) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 HVK pyridin-2-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.214 |
| 7H82 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z275118248 (CHIKV_MacB-x1116) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.214 |
| 7H82 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z275118248 (CHIKV_MacB-x1116) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 HVK pyridin-2-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.214 |
| 7H83 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741982125 (CHIKV_MacB-x1118) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 T5Y pyridin-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.199 |
| 7H83 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741982125 (CHIKV_MacB-x1118) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 T5Y pyridin-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.199 |
| 7H83 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741982125 (CHIKV_MacB-x1118) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 T5Y pyridin-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.199 |
| 7H83 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741982125 (CHIKV_MacB-x1118) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 T5Y pyridin-2-ol × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.199 |
| 7H84 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56866006 (CHIKV_MacB-x1123) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 CL CHLORIDE ION × 3 3TR 3-AMINO-1,2,4-TRIAZOLE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.200 |
| 7H84 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56866006 (CHIKV_MacB-x1123) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 3TR 3-AMINO-1,2,4-TRIAZOLE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.200 |
| 7H84 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56866006 (CHIKV_MacB-x1123) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 3TR 3-AMINO-1,2,4-TRIAZOLE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.200 |
| 7H84 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56866006 (CHIKV_MacB-x1123) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 3TR 3-AMINO-1,2,4-TRIAZOLE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.200 |
| 7H85 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56896153 (CHIKV_MacB-x1125) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 XHD 2-cyanoacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.214 |
| 7H85 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56896153 (CHIKV_MacB-x1125) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.214 |
| 7H85 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56896153 (CHIKV_MacB-x1125) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 XHD 2-cyanoacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.214 |
| 7H85 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56896153 (CHIKV_MacB-x1125) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.214 |
| 7H86 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56968535 (CHIKV_MacB-x1131) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 XJJ piperazin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.227 |
| 7H86 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56968535 (CHIKV_MacB-x1131) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | CL CHLORIDE ION × 1 XJJ piperazin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.227 |
| 7H86 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56968535 (CHIKV_MacB-x1131) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 XJJ piperazin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.227 |
| 7H86 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56968535 (CHIKV_MacB-x1131) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 XJJ piperazin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.227 |
| 7H87 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741968196 (CHIKV_MacB-x1132) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 LGA PYRIMIDIN-2-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.229 |
| 7H87 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741968196 (CHIKV_MacB-x1132) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 LGA PYRIMIDIN-2-AMINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.229 |
| 7H87 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741968196 (CHIKV_MacB-x1132) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 LGA PYRIMIDIN-2-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.229 |
| 7H87 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741968196 (CHIKV_MacB-x1132) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 LGA PYRIMIDIN-2-AMINE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.229 |
| 7H88 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741972444 (CHIKV_MacB-x1134) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 A1ASB (1Z)-N-hydroxy-2-methylpropanimidamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.68 Å R-free 0.224 |
| 7H88 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741972444 (CHIKV_MacB-x1134) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 A1ASB (1Z)-N-hydroxy-2-methylpropanimidamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.68 Å R-free 0.224 |
| 7H88 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741972444 (CHIKV_MacB-x1134) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 2 A1ASB (1Z)-N-hydroxy-2-methylpropanimidamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.68 Å R-free 0.224 |
| 7H88 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741972444 (CHIKV_MacB-x1134) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 A1ASB (1Z)-N-hydroxy-2-methylpropanimidamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.68 Å R-free 0.224 |
| 7H89 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z3219959731 (CHIKV_MacB-x1135) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 W3G pyridazin-3(2H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.210 |
| 7H89 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z3219959731 (CHIKV_MacB-x1135) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | CL CHLORIDE ION × 2 W3G pyridazin-3(2H)-one × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.210 |
| 7H89 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z3219959731 (CHIKV_MacB-x1135) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 W3G pyridazin-3(2H)-one × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.210 |
| 7H89 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z3219959731 (CHIKV_MacB-x1135) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 W3G pyridazin-3(2H)-one × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.210 |
| 7H8A Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z3225843273 (CHIKV_MacB-x1139) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 IRU 1~{H}-pyrazol-5-ylmethanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.197 |
| 7H8A Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z3225843273 (CHIKV_MacB-x1139) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.197 |
| 7H8A Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z3225843273 (CHIKV_MacB-x1139) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 3 IRU 1~{H}-pyrazol-5-ylmethanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.197 |
| 7H8A Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z3225843273 (CHIKV_MacB-x1139) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.197 |
| 7H8B Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z241119328 (CHIKV_MacB-x1145) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 CL CHLORIDE ION × 3 3AX 1H-pyrazol-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.214 |
| 7H8B Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z241119328 (CHIKV_MacB-x1145) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 3AX 1H-pyrazol-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.214 |
| 7H8B Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z241119328 (CHIKV_MacB-x1145) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 3AX 1H-pyrazol-5-amine × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.214 |
| 7H8B Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z241119328 (CHIKV_MacB-x1145) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 3AX 1H-pyrazol-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.214 |
| 7H8C Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468 (CHIKV_MacB-x1151) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 XJV imidazolidin-2-one × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.218 |
| 7H8C Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468 (CHIKV_MacB-x1151) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 2 XJV imidazolidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.218 |
| 7H8C Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468 (CHIKV_MacB-x1151) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 XJV imidazolidin-2-one × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.218 |
| 7H8C Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468 (CHIKV_MacB-x1151) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 XJV imidazolidin-2-one × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.218 |
| 7H8D Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z281773378 (CHIKV_MacB-x1175) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 CL CHLORIDE ION × 3 T9F 4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.61 Å R-free 0.241 |
| 7H8D Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z281773378 (CHIKV_MacB-x1175) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 T9F 4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.61 Å R-free 0.241 |
| 7H8D Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z281773378 (CHIKV_MacB-x1175) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.61 Å R-free 0.241 |
| 7H8D Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z281773378 (CHIKV_MacB-x1175) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.61 Å R-free 0.241 |
| 7H8E Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z303754556 (CHIKV_MacB-x1182) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 A1AQF (3S)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.222 |
| 7H8E Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z303754556 (CHIKV_MacB-x1182) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 A1AQF (3S)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.222 |
| 7H8E Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z303754556 (CHIKV_MacB-x1182) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 A1AQF (3S)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.222 |
| 7H8E Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z303754556 (CHIKV_MacB-x1182) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 A1AQF (3S)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.222 |
| 7H8F Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57299966 (CHIKV_MacB-x1183) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.218 |
| 7H8F Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57299966 (CHIKV_MacB-x1183) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 T1U (1-methyl-1H-benzimidazol-2-yl)methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.218 |
| 7H8F Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57299966 (CHIKV_MacB-x1183) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.218 |
| 7H8F Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57299966 (CHIKV_MacB-x1183) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.218 |
| 7H8G Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z228586860 (CHIKV_MacB-x1185) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 A1AQG (2-fluorophenyl)(piperazin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.209 |
| 7H8G Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z228586860 (CHIKV_MacB-x1185) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 A1AQG (2-fluorophenyl)(piperazin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.209 |
| 7H8G Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z228586860 (CHIKV_MacB-x1185) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 A1AQG (2-fluorophenyl)(piperazin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.209 |
| 7H8G Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z228586860 (CHIKV_MacB-x1185) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 A1AQG (2-fluorophenyl)(piperazin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.37 Å R-free 0.209 |
| 7H8H Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z89269461 (CHIKV_MacB-x1188) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.215 |
| 7H8H Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z89269461 (CHIKV_MacB-x1188) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.215 |
| 7H8H Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z89269461 (CHIKV_MacB-x1188) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 W3Y (5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.215 |
| 7H8H Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z89269461 (CHIKV_MacB-x1188) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.215 |
| 7H8I Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z362772344 (CHIKV_MacB-x1194) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 A1AQH 1,4,6-trimethyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.65 Å R-free 0.236 |
| 7H8I Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z362772344 (CHIKV_MacB-x1194) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.65 Å R-free 0.236 |
| 7H8I Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z362772344 (CHIKV_MacB-x1194) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 A1AQH 1,4,6-trimethyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.65 Å R-free 0.236 |
| 7H8I Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z362772344 (CHIKV_MacB-x1194) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 A1AQH 1,4,6-trimethyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.65 Å R-free 0.236 |
| 7H8J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z362020366 (CHIKV_MacB-x1198) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.58 Å R-free 0.229 |
| 7H8J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z362020366 (CHIKV_MacB-x1198) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.58 Å R-free 0.229 |
| 7H8J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z362020366 (CHIKV_MacB-x1198) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.58 Å R-free 0.229 |
| 7H8J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z362020366 (CHIKV_MacB-x1198) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.58 Å R-free 0.229 |
| 7H8K Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56791928 (CHIKV_MacB-x1203) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 ES7 1-methyl-1H-benzimidazol-2-amine × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.231 |
| 7H8K Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56791928 (CHIKV_MacB-x1203) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 ES7 1-methyl-1H-benzimidazol-2-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.231 |
| 7H8K Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56791928 (CHIKV_MacB-x1203) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 ES7 1-methyl-1H-benzimidazol-2-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.231 |
| 7H8K Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56791928 (CHIKV_MacB-x1203) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 ES7 1-methyl-1H-benzimidazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.231 |
| 7H8L Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z212053854 (CHIKV_MacB-x1213) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 A1AJR 1,2,3,4-tetrahydro-1,5-naphthyridine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.221 |
| 7H8L Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z212053854 (CHIKV_MacB-x1213) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 A1AJR 1,2,3,4-tetrahydro-1,5-naphthyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.221 |
| 7H8L Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z212053854 (CHIKV_MacB-x1213) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 A1AJR 1,2,3,4-tetrahydro-1,5-naphthyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.221 |
| 7H8L Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z212053854 (CHIKV_MacB-x1213) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 1 A1AJR 1,2,3,4-tetrahydro-1,5-naphthyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.221 |
| 7H8M Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546644 (CHIKV_MacB-x1258) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 PZA PYRAZINE-2-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.55 Å R-free 0.222 |
| 7H8M Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546644 (CHIKV_MacB-x1258) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 PZA PYRAZINE-2-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.55 Å R-free 0.222 |
| 7H8M Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546644 (CHIKV_MacB-x1258) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 PZA PYRAZINE-2-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.55 Å R-free 0.222 |
| 7H8M Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546644 (CHIKV_MacB-x1258) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 PZA PYRAZINE-2-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.55 Å R-free 0.222 |
| 7H8N Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z255114686 (CHIKV_MacB-x1260) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 ES5 quinolin-6-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.225 |
| 7H8N Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z255114686 (CHIKV_MacB-x1260) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 ES5 quinolin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.225 |
| 7H8N Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z255114686 (CHIKV_MacB-x1260) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.225 |
| 7H8N Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z255114686 (CHIKV_MacB-x1260) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.225 |
| 7H8O Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1203748449 (CHIKV_MacB-x1268) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.226 |
| 7H8O Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1203748449 (CHIKV_MacB-x1268) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 EVH 1H-imidazole-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.226 |
| 7H8O Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1203748449 (CHIKV_MacB-x1268) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 EVH 1H-imidazole-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.226 |
| 7H8O Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1203748449 (CHIKV_MacB-x1268) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 EVH 1H-imidazole-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.226 |
| 7H8P Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56912586 (CHIKV_MacB-x1271) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 ABV 1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.207 |
| 7H8P Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56912586 (CHIKV_MacB-x1271) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 ABV 1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.207 |
| 7H8P Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56912586 (CHIKV_MacB-x1271) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 ABV 1,3-benzothiazol-2-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.207 |
| 7H8P Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56912586 (CHIKV_MacB-x1271) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 ABV 1,3-benzothiazol-2-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.207 |
| 7H8Q Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079133092 (CHIKV_MacB-x1278) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.217 |
| 7H8Q Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079133092 (CHIKV_MacB-x1278) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.217 |
| 7H8Q Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079133092 (CHIKV_MacB-x1278) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.217 |
| 7H8Q Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079133092 (CHIKV_MacB-x1278) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 92P 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.217 |
| 7H8R Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z218760918 (CHIKV_MacB-x1288) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 HLR 1,2-benzoxazol-3-amine × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.223 |
| 7H8R Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z218760918 (CHIKV_MacB-x1288) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 HLR 1,2-benzoxazol-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.223 |
| 7H8R Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z218760918 (CHIKV_MacB-x1288) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.223 |
| 7H8R Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z218760918 (CHIKV_MacB-x1288) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 HLR 1,2-benzoxazol-3-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.223 |
| 7H8S Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104507896 (CHIKV_MacB-x1298) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.215 |
| 7H8S Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104507896 (CHIKV_MacB-x1298) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 CFF CAFFEINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.215 |
| 7H8S Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104507896 (CHIKV_MacB-x1298) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 CFF CAFFEINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.215 |
| 7H8S Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104507896 (CHIKV_MacB-x1298) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 CFF CAFFEINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.215 |
| 7H8T Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z367659362 (CHIKV_MacB-x1299) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.216 |
| 7H8T Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z367659362 (CHIKV_MacB-x1299) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 A1AQI 1-(propan-2-yl)-1H-1,3-benzimidazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.216 |
| 7H8T Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z367659362 (CHIKV_MacB-x1299) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 A1AQI 1-(propan-2-yl)-1H-1,3-benzimidazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.216 |
| 7H8T Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z367659362 (CHIKV_MacB-x1299) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 A1AQI 1-(propan-2-yl)-1H-1,3-benzimidazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.216 |
| 7H8U Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104473678 (CHIKV_MacB-x1305) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 BZX 1,3-benzodioxol-5-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.56 Å R-free 0.222 |
| 7H8U Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104473678 (CHIKV_MacB-x1305) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 BZX 1,3-benzodioxol-5-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.56 Å R-free 0.222 |
| 7H8U Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104473678 (CHIKV_MacB-x1305) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 3 BZX 1,3-benzodioxol-5-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.56 Å R-free 0.222 |
| 7H8U Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104473678 (CHIKV_MacB-x1305) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 BZX 1,3-benzodioxol-5-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.56 Å R-free 0.222 |
| 7H8V Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31725206 (CHIKV_MacB-x1315) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.215 |
| 7H8V Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31725206 (CHIKV_MacB-x1315) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.215 |
| 7H8V Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31725206 (CHIKV_MacB-x1315) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 LAZ N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.215 |
| 7H8V Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31725206 (CHIKV_MacB-x1315) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 LAZ N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.38 Å R-free 0.215 |
| 7H8W Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z19674820 (CHIKV_MacB-x1316) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.212 |
| 7H8W Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z19674820 (CHIKV_MacB-x1316) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.212 |
| 7H8W Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z19674820 (CHIKV_MacB-x1316) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.212 |
| 7H8W Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z19674820 (CHIKV_MacB-x1316) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.212 |
| 7H8X Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57169486 (CHIKV_MacB-x1320) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.222 |
| 7H8X Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57169486 (CHIKV_MacB-x1320) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.222 |
| 7H8X Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57169486 (CHIKV_MacB-x1320) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.222 |
| 7H8X Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57169486 (CHIKV_MacB-x1320) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 COU COUMARIN × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.222 |
| 7H8Y Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57127903 (CHIKV_MacB-x1331) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 ISN ISATIN × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.91 Å R-free 0.258 |
| 7H8Y Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57127903 (CHIKV_MacB-x1331) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 ISN ISATIN × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.91 Å R-free 0.258 |
| 7H8Y Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57127903 (CHIKV_MacB-x1331) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 ISN ISATIN × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.91 Å R-free 0.258 |
| 7H8Y Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57127903 (CHIKV_MacB-x1331) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 ISN ISATIN × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.91 Å R-free 0.258 |
| 7H8Z Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104511114 (CHIKV_MacB-x1335) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.220 |
| 7H8Z Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104511114 (CHIKV_MacB-x1335) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 4JM 4-(methylsulfanyl)aniline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.220 |
| 7H8Z Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104511114 (CHIKV_MacB-x1335) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 3 4JM 4-(methylsulfanyl)aniline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.220 |
| 7H8Z Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104511114 (CHIKV_MacB-x1335) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 4JM 4-(methylsulfanyl)aniline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.47 Å R-free 0.220 |
| 7H90 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1378432729 (CHIKV_MacB-x1337) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.223 |
| 7H90 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1378432729 (CHIKV_MacB-x1337) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.223 |
| 7H90 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1378432729 (CHIKV_MacB-x1337) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 3 EVD 1-benzofuran-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.223 |
| 7H90 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1378432729 (CHIKV_MacB-x1337) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 EVD 1-benzofuran-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.223 |
| 7H91 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56347237 (CHIKV_MacB-x1338) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.48 Å R-free 0.215 |
| 7H91 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56347237 (CHIKV_MacB-x1338) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 2AQ QUINOLIN-2-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.48 Å R-free 0.215 |
| 7H91 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56347237 (CHIKV_MacB-x1338) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 2AQ QUINOLIN-2-AMINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.48 Å R-free 0.215 |
| 7H91 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56347237 (CHIKV_MacB-x1338) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.48 Å R-free 0.215 |
| 7H92 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104472798 (CHIKV_MacB-x1353) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.222 |
| 7H92 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104472798 (CHIKV_MacB-x1353) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.222 |
| 7H92 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104472798 (CHIKV_MacB-x1353) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.222 |
| 7H92 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104472798 (CHIKV_MacB-x1353) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 AMT 2-AMINOTHIAZOLE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.222 |
| 7H93 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56889474 (CHIKV_MacB-x1365) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 URA URACIL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.223 |
| 7H93 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56889474 (CHIKV_MacB-x1365) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.223 |
| 7H93 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56889474 (CHIKV_MacB-x1365) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 URA URACIL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.223 |
| 7H93 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56889474 (CHIKV_MacB-x1365) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.223 |
| 7H94 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546479 (CHIKV_MacB-x1371) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.219 |
| 7H94 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546479 (CHIKV_MacB-x1371) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.219 |
| 7H94 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546479 (CHIKV_MacB-x1371) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 WCE 3-CHLORO-BENZAMIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.219 |
| 7H94 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546479 (CHIKV_MacB-x1371) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.219 |
| 7H95 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z239125320 (CHIKV_MacB-x1372) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 5MK 2-azanyl-5-chloranyl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.247 |
| 7H95 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z239125320 (CHIKV_MacB-x1372) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 5MK 2-azanyl-5-chloranyl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.247 |
| 7H95 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z239125320 (CHIKV_MacB-x1372) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 5MK 2-azanyl-5-chloranyl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.247 |
| 7H95 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z239125320 (CHIKV_MacB-x1372) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 5MK 2-azanyl-5-chloranyl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.247 |
| 7H96 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z440625162 (CHIKV_MacB-x1379) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 DBJ 2,3-dihydro-1,4-benzodioxin-5-ylmethanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.227 |
| 7H96 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z440625162 (CHIKV_MacB-x1379) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 DBJ 2,3-dihydro-1,4-benzodioxin-5-ylmethanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.227 |
| 7H96 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z440625162 (CHIKV_MacB-x1379) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 DBJ 2,3-dihydro-1,4-benzodioxin-5-ylmethanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.227 |
| 7H96 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z440625162 (CHIKV_MacB-x1379) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 DBJ 2,3-dihydro-1,4-benzodioxin-5-ylmethanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.227 |
| 7H97 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z276614452 (CHIKV_MacB-x1397) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 LZ1 1H-indazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.218 |
| 7H97 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z276614452 (CHIKV_MacB-x1397) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.218 |
| 7H97 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z276614452 (CHIKV_MacB-x1397) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.218 |
| 7H97 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z276614452 (CHIKV_MacB-x1397) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 LZ1 1H-indazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.218 |
| 7H98 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z271099378 (CHIKV_MacB-x1402) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 GVH 1H-PYRROLO[2,3-B]PYRIDINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.225 |
| 7H98 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z271099378 (CHIKV_MacB-x1402) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 GVH 1H-PYRROLO[2,3-B]PYRIDINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.225 |
| 7H98 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z271099378 (CHIKV_MacB-x1402) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 GVH 1H-PYRROLO[2,3-B]PYRIDINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.225 |
| 7H98 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z271099378 (CHIKV_MacB-x1402) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 GVH 1H-PYRROLO[2,3-B]PYRIDINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.225 |
| 7H99 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104475374 (CHIKV_MacB-x1406) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 LG4 5-METHYLPYRIDIN-2-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.210 |
| 7H99 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104475374 (CHIKV_MacB-x1406) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 LG4 5-METHYLPYRIDIN-2-AMINE × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.210 |
| 7H99 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104475374 (CHIKV_MacB-x1406) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.210 |
| 7H99 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104475374 (CHIKV_MacB-x1406) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.43 Å R-free 0.210 |
| 7H9A Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56899125 (CHIKV_MacB-x1410) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 FBB 6-fluoro-1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.63 Å R-free 0.238 |
| 7H9A Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56899125 (CHIKV_MacB-x1410) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 FBB 6-fluoro-1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.63 Å R-free 0.238 |
| 7H9A Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56899125 (CHIKV_MacB-x1410) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 FBB 6-fluoro-1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.63 Å R-free 0.238 |
| 7H9A Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56899125 (CHIKV_MacB-x1410) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 FBB 6-fluoro-1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.63 Å R-free 0.238 |
| 7H9B Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1201619441 (CHIKV_MacB-x1417) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 DEE 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.61 Å R-free 0.222 |
| 7H9B Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1201619441 (CHIKV_MacB-x1417) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | CL CHLORIDE ION × 2 DEE 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.61 Å R-free 0.222 |
| 7H9B Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1201619441 (CHIKV_MacB-x1417) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 DEE 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.61 Å R-free 0.222 |
| 7H9B Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1201619441 (CHIKV_MacB-x1417) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 DEE 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.61 Å R-free 0.222 |
| 7H9C Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31721188 (CHIKV_MacB-x1421) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 A1AQJ (3-hydroxyphenyl)(morpholin-4-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.218 |
| 7H9C Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31721188 (CHIKV_MacB-x1421) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.218 |
| 7H9C Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31721188 (CHIKV_MacB-x1421) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 A1AQJ (3-hydroxyphenyl)(morpholin-4-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.218 |
| 7H9C Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31721188 (CHIKV_MacB-x1421) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.218 |
| 7H9D Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z728187792 (CHIKV_MacB-x1423) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.237 |
| 7H9D Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z728187792 (CHIKV_MacB-x1423) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.237 |
| 7H9D Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z728187792 (CHIKV_MacB-x1423) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 4FL 4-(1H-imidazol-2-yl)pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.237 |
| 7H9D Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z728187792 (CHIKV_MacB-x1423) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.237 |
| 7H9E Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z234895085 (CHIKV_MacB-x1431) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.216 |
| 7H9E Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z234895085 (CHIKV_MacB-x1431) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 4FS quinolin-3-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.216 |
| 7H9E Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z234895085 (CHIKV_MacB-x1431) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.216 |
| 7H9E Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z234895085 (CHIKV_MacB-x1431) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 4FS quinolin-3-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.216 |
| 7H9F Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z415653738 (CHIKV_MacB-x1435) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.61 Å R-free 0.243 |
| 7H9F Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z415653738 (CHIKV_MacB-x1435) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.61 Å R-free 0.243 |
| 7H9F Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z415653738 (CHIKV_MacB-x1435) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 2 W6D 1H-indole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.61 Å R-free 0.243 |
| 7H9F Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z415653738 (CHIKV_MacB-x1435) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.61 Å R-free 0.243 |
| 7H9G Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1203162487 (CHIKV_MacB-x1440) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 CL CHLORIDE ION × 3 1SQ ISOQUINOLIN-1-AMINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.224 |
| 7H9G Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1203162487 (CHIKV_MacB-x1440) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 1SQ ISOQUINOLIN-1-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.224 |
| 7H9G Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1203162487 (CHIKV_MacB-x1440) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 1SQ ISOQUINOLIN-1-AMINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.224 |
| 7H9G Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1203162487 (CHIKV_MacB-x1440) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 1SQ ISOQUINOLIN-1-AMINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.53 Å R-free 0.224 |
| 7H9H Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z55692894 (CHIKV_MacB-x1444) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 8P7 2-methyl-1~{H}-benzimidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.225 |
| 7H9H Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z55692894 (CHIKV_MacB-x1444) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 8P7 2-methyl-1~{H}-benzimidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.225 |
| 7H9H Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z55692894 (CHIKV_MacB-x1444) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.225 |
| 7H9H Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z55692894 (CHIKV_MacB-x1444) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 8P7 2-methyl-1~{H}-benzimidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.225 |
| 7H9I Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z68590124 (CHIKV_MacB-x1445) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 OHB salicylamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.216 |
| 7H9I Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z68590124 (CHIKV_MacB-x1445) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 OHB salicylamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.216 |
| 7H9I Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z68590124 (CHIKV_MacB-x1445) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 OHB salicylamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.216 |
| 7H9I Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z68590124 (CHIKV_MacB-x1445) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 OHB salicylamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.49 Å R-free 0.216 |
| 7H9J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57376600 (CHIKV_MacB-x1454) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 4JO 5-bromo-6-methylpyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.88 Å R-free 0.309 |
| 7H9J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57376600 (CHIKV_MacB-x1454) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 4JO 5-bromo-6-methylpyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.88 Å R-free 0.309 |
| 7H9J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57376600 (CHIKV_MacB-x1454) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 4JO 5-bromo-6-methylpyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.88 Å R-free 0.309 |
| 7H9J Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57376600 (CHIKV_MacB-x1454) Deposited 2024-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 4JO 5-bromo-6-methylpyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.88 Å R-free 0.309 |
| 7HIA Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0014722-001 (CHIKV_MacB-x2182) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 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 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.214 |
| 7HIA Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0014722-001 (CHIKV_MacB-x2182) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 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 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.214 |
| 7HIA Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0014722-001 (CHIKV_MacB-x2182) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | A1AMU (2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.214 |
| 7HIA Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0014722-001 (CHIKV_MacB-x2182) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 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 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.54 Å R-free 0.214 |
| 7HIB Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0015381-001 (CHIKV_MacB-x2183) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | CL CHLORIDE ION × 1 DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1AK0 N-[(1R)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.58 Å R-free 0.218 |
| 7HIB Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0015381-001 (CHIKV_MacB-x2183) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 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 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.58 Å R-free 0.218 |
| 7HIB Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0015381-001 (CHIKV_MacB-x2183) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | CL CHLORIDE ION × 1 DMS DIMETHYL SULFOXIDE × 2 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 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.58 Å R-free 0.218 |
| 7HIB Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0015381-001 (CHIKV_MacB-x2183) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 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 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.58 Å R-free 0.218 |
| 7HIC Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1267773765 (CHIKV_MacB-x1483) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.68 Å R-free 0.216 |
| 7HIC Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1267773765 (CHIKV_MacB-x1483) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.68 Å R-free 0.216 |
| 7HIC Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1267773765 (CHIKV_MacB-x1483) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 2 A1BB3 (3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one × 1 K34 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.68 Å R-free 0.216 |
| 7HIC Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1267773765 (CHIKV_MacB-x1483) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.68 Å R-free 0.216 |
| 7HID Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z50145861 (CHIKV_MacB-x1487) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 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 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.222 |
| 7HID Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z50145861 (CHIKV_MacB-x1487) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | CL CHLORIDE ION × 1 W1P 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one × 1 K34 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.222 |
| 7HID Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z50145861 (CHIKV_MacB-x1487) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 2 W1P 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one × 1 K34 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.222 |
| 7HID Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z50145861 (CHIKV_MacB-x1487) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 W1P 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one × 1 K34 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.222 |
| 7HIE Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z905065822 (CHIKV_MacB-x1488) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.210 |
| 7HIE Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z905065822 (CHIKV_MacB-x1488) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 ZV5 (5R)-1,3,7-triazaspiro[4.5]decane-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.210 |
| 7HIE Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z905065822 (CHIKV_MacB-x1488) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 K34 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole × 1 A1AP9 (5S)-1,3,7-triazaspiro[4.5]decane-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.210 |
| 7HIE Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z905065822 (CHIKV_MacB-x1488) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.35 Å R-free 0.210 |
| 7HIF Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z33546965 (CHIKV_MacB-x1491) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 ONQ ~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.51 Å R-free 0.230 |
| 7HIF Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z33546965 (CHIKV_MacB-x1491) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 1 ONQ ~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.51 Å R-free 0.230 |
| 7HIF Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z33546965 (CHIKV_MacB-x1491) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 2 ONQ ~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide × 1 K34 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.51 Å R-free 0.230 |
| 7HIF Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z33546965 (CHIKV_MacB-x1491) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.51 Å R-free 0.230 |
| 7HIG Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1165350851 (CHIKV_MacB-x1495) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 A1AJZ 4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.208 |
| 7HIG Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1165350851 (CHIKV_MacB-x1495) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.208 |
| 7HIG Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1165350851 (CHIKV_MacB-x1495) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 A1AJZ 4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one × 1 K34 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.208 |
| 7HIG Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1165350851 (CHIKV_MacB-x1495) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.39 Å R-free 0.208 |
| 7HIH Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z4628744292 (CHIKV_MacB-x1689) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 XJV imidazolidin-2-one × 1 W3G pyridazin-3(2H)-one × 2 A1AP7 4-(4-methyl-1H-pyrazol-5-yl)pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.224 |
| 7HIH Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z4628744292 (CHIKV_MacB-x1689) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 XJV imidazolidin-2-one × 1 W3G pyridazin-3(2H)-one × 1 A1AP7 4-(4-methyl-1H-pyrazol-5-yl)pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.224 |
| 7HIH Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z4628744292 (CHIKV_MacB-x1689) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 1 W3G pyridazin-3(2H)-one × 1 A1AP7 4-(4-methyl-1H-pyrazol-5-yl)pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.224 |
| 7HIH Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z4628744292 (CHIKV_MacB-x1689) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 XJV imidazolidin-2-one × 1 W3G pyridazin-3(2H)-one × 2 A1AP7 4-(4-methyl-1H-pyrazol-5-yl)pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.224 |
| 7HII Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z19674820 (CHIKV_MacB-x1734) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 XJV imidazolidin-2-one × 1 MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER × 1 W3G pyridazin-3(2H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.217 |
| 7HII Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z19674820 (CHIKV_MacB-x1734) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 XJV imidazolidin-2-one × 1 W3G pyridazin-3(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.217 |
| 7HII Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z19674820 (CHIKV_MacB-x1734) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 2 W3G pyridazin-3(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.217 |
| 7HII Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z19674820 (CHIKV_MacB-x1734) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 XJV imidazolidin-2-one × 1 W3G pyridazin-3(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.50 Å R-free 0.217 |
| 7HIJ Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z4628744292 (CHIKV_MacB-x1739) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 XJV imidazolidin-2-one × 1 A1AP7 4-(4-methyl-1H-pyrazol-5-yl)pyridine × 1 W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.215 |
| 7HIJ Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z4628744292 (CHIKV_MacB-x1739) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 XJV imidazolidin-2-one × 1 A1AP7 4-(4-methyl-1H-pyrazol-5-yl)pyridine × 1 W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.215 |
| 7HIJ Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z4628744292 (CHIKV_MacB-x1739) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 XJV imidazolidin-2-one × 1 A1AP7 4-(4-methyl-1H-pyrazol-5-yl)pyridine × 1 W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.215 |
| 7HIJ Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z4628744292 (CHIKV_MacB-x1739) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 XJV imidazolidin-2-one × 1 A1AP7 4-(4-methyl-1H-pyrazol-5-yl)pyridine × 1 W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.46 Å R-free 0.215 |
| 7HIK Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z19674820 (CHIKV_MacB-x1742) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 XJV imidazolidin-2-one × 1 W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.51 Å R-free 0.223 |
| 7HIK Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z19674820 (CHIKV_MacB-x1742) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 XJV imidazolidin-2-one × 1 W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.51 Å R-free 0.223 |
| 7HIK Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z19674820 (CHIKV_MacB-x1742) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.51 Å R-free 0.223 |
| 7HIK Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z19674820 (CHIKV_MacB-x1742) Deposited 2024-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 XJV imidazolidin-2-one × 1 W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.51 Å R-free 0.223 |
| 7HIL Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188488-01 (CHIKV_MacB-x2129) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 A1BCF 1-ethyl-N-methyl-6-oxo-N-[(1,3-thiazol-2-yl)methyl]-1,6-dihydropyridazine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.65 Å R-free 0.197 |
| 7HIL Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188488-01 (CHIKV_MacB-x2129) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 A1BCF 1-ethyl-N-methyl-6-oxo-N-[(1,3-thiazol-2-yl)methyl]-1,6-dihydropyridazine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.65 Å R-free 0.197 |
| 7HIL Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188488-01 (CHIKV_MacB-x2129) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 A1BCF 1-ethyl-N-methyl-6-oxo-N-[(1,3-thiazol-2-yl)methyl]-1,6-dihydropyridazine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.65 Å R-free 0.197 |
| 7HIL Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188488-01 (CHIKV_MacB-x2129) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 A1BCF 1-ethyl-N-methyl-6-oxo-N-[(1,3-thiazol-2-yl)methyl]-1,6-dihydropyridazine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.65 Å R-free 0.197 |
| 7HIM Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188465-01 (CHIKV_MacB-x2188) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 CL CHLORIDE ION × 3 A1BCG 2-(2-oxopyridin-1(2H)-yl)ethyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.74 Å R-free 0.209 |
| 7HIM Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188465-01 (CHIKV_MacB-x2188) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.74 Å R-free 0.209 |
| 7HIM Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188465-01 (CHIKV_MacB-x2188) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.74 Å R-free 0.209 |
| 7HIM Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188465-01 (CHIKV_MacB-x2188) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.74 Å R-free 0.209 |
| 7HIN Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188476-02 (CHIKV_MacB-x2343) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.204 |
| 7HIN Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188476-02 (CHIKV_MacB-x2343) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.204 |
| 7HIN Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188476-02 (CHIKV_MacB-x2343) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 A1BCH 1-({5-[(1R)-1-(4-bromo-3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.204 |
| 7HIN Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188476-02 (CHIKV_MacB-x2343) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.204 |
| 7HIO Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188499-02 (CHIKV_MacB-x2344) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.198 |
| 7HIO Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188499-02 (CHIKV_MacB-x2344) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 A1BCI 1-({5-[(4-iodophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.198 |
| 7HIO Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188499-02 (CHIKV_MacB-x2344) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.198 |
| 7HIO Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188499-02 (CHIKV_MacB-x2344) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.198 |
| 7HIP Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188485-02(CHIKV_MacB-x2346) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.204 |
| 7HIP Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188485-02(CHIKV_MacB-x2346) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.204 |
| 7HIP Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188485-02(CHIKV_MacB-x2346) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 A1BCJ 1-({5-[(1R)-1-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.204 |
| 7HIP Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188485-02(CHIKV_MacB-x2346) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.204 |
| 7HIQ Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188437-02 (CHIKV_MacB-x2350) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 A1BCK N-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]thiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.212 |
| 7HIQ Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188437-02 (CHIKV_MacB-x2350) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 2 A1BCK N-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]thiophene-2-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.212 |
| 7HIQ Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188437-02 (CHIKV_MacB-x2350) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.212 |
| 7HIQ Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188437-02 (CHIKV_MacB-x2350) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 A1BCK N-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]thiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.52 Å R-free 0.212 |
| 7HIR Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188468-02 (CHIKV_MacB-x2352) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.202 |
| 7HIR Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188468-02 (CHIKV_MacB-x2352) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.202 |
| 7HIR Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188468-02 (CHIKV_MacB-x2352) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 3 A1BCM 5-({3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.202 |
| 7HIR Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188468-02 (CHIKV_MacB-x2352) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.40 Å R-free 0.202 |
| 7HIS Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188455-02 (CHIKV_MacB-x2364) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 A1BCN N-(4-oxo-1,4-dihydropyrimidin-2-yl)-1,3-thiazole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.207 |
| 7HIS Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188455-02 (CHIKV_MacB-x2364) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 CL CHLORIDE ION × 1 A1BCN N-(4-oxo-1,4-dihydropyrimidin-2-yl)-1,3-thiazole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.207 |
| 7HIS Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188455-02 (CHIKV_MacB-x2364) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.207 |
| 7HIS Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188455-02 (CHIKV_MacB-x2364) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 A1BCN N-(4-oxo-1,4-dihydropyrimidin-2-yl)-1,3-thiazole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.42 Å R-free 0.207 |
| 7HIT Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188454-02 (CHIKV_MacB-x2370) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.51 Å R-free 0.213 |
| 7HIT Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188454-02 (CHIKV_MacB-x2370) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 A1BCO 2-methyl-N-{[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl}-1H-pyrrole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.51 Å R-free 0.213 |
| 7HIT Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188454-02 (CHIKV_MacB-x2370) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.51 Å R-free 0.213 |
| 7HIT Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188454-02 (CHIKV_MacB-x2370) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.51 Å R-free 0.213 |
| 7HIU Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188492-02 (CHIKV_MacB-x2399) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.216 |
| 7HIU Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188492-02 (CHIKV_MacB-x2399) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.216 |
| 7HIU Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188492-02 (CHIKV_MacB-x2399) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CL CHLORIDE ION × 2 A1BCP 1-({5-[(1S)-1-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.216 |
| 7HIU Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188492-02 (CHIKV_MacB-x2399) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.44 Å R-free 0.216 |
| 7HIV Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188495-02 (CHIKV_MacB-x2431) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.207 |
| 7HIV Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188495-02 (CHIKV_MacB-x2431) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 A1BCQ 1-({5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.207 |
| 7HIV Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188495-02 (CHIKV_MacB-x2431) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.207 |
| 7HIV Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188495-02 (CHIKV_MacB-x2431) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.207 |
| 7HIW Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188504-02 (CHIKV_MacB-x2437) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.206 |
| 7HIW Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188504-02 (CHIKV_MacB-x2437) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.206 |
| 7HIW Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188504-02 (CHIKV_MacB-x2437) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 A1BCR N-[(6-oxo-1,6-dihydropyridazin-3-yl)methyl]-1,3-thiazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.206 |
| 7HIW Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188504-02 (CHIKV_MacB-x2437) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.41 Å R-free 0.206 |
| 7HIX Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188504-02 (CHIKV_MacB-x2438) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 3 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.218 |
| 7HIX Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188504-02 (CHIKV_MacB-x2438) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.218 |
| 7HIX Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188504-02 (CHIKV_MacB-x2438) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.218 |
| 7HIX Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188504-02 (CHIKV_MacB-x2438) Deposited 2024-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 A1BCR N-[(6-oxo-1,6-dihydropyridazin-3-yl)methyl]-1,3-thiazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293.15 K；0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad
|
Resolution 1.45 Å R-free 0.218 |
| 7P27 NMR solution structure of Chikungunya virus macro domain Deposited 2021-07-04 | Different construct Different mutation/modification 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
1334–1493（160 aa）
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 20；Pressure 1
NMR sample composition
0.6 mM [U-99% 15N] Chikungunya virus macro domain, 20 mM no sodium chloride, 10 mM no HEPES, 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
0.6 mM [U-99% 13C; U-99% 15N] Chikungunya virus macro domain, 20 mM no sodium chloride, 10 mM no HEPES, 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
0.3 mM no Chikungunya virus macro domain, 20 mM no sodium chloride, 2 mM no HEPES, 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 |
| 7X01 Cryo-EM Structure of Chikungunya Virus Nonstructural Protein 1 with inhibitor FHA Deposited 2022-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric |
Chain A
1–516（516 aa）
Chain B
1–516（516 aa）
Chain C
1–516（516 aa）
Chain D
1–516（516 aa）
Chain E
1–516（516 aa）
Chain F
1–516（516 aa）
Chain G
1–516（516 aa）
Chain H
1–516（516 aa）
Chain I
1–516（516 aa）
Chain J
1–516（516 aa）
Chain K
1–516（516 aa）
Chain L
1–516（516 aa）
|
Not recorded | ZN ZINC ION × 12 7XQ (1R,2S,3S,4R,5R)-3-(6-aminopurin-9-yl)-4-fluoranyl-5-(2-hydroxyethyl)cyclopentane-1,2-diol × 12 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.62 Å |
| 7Y38 Molecular architecture of the chikungunya virus replication complex Deposited 2022-06-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA Heteromer；Protein × 14 PDB declaration: pentadecameric |
Chain A
1–516（516 aa）
Chain A
517–534（18 aa）
Chain B
1–516（516 aa）
Chain B
517–534（18 aa）
Chain C
1–516（516 aa）
Chain C
517–534（18 aa）
Chain D
1–516（516 aa）
Chain D
517–534（18 aa）
Chain E
1–516（516 aa）
Chain E
517–534（18 aa）
Chain F
1–516（516 aa）
Chain F
517–534（18 aa）
Chain G
1–516（516 aa）
Chain G
517–534（18 aa）
Chain H
1–516（516 aa）
Chain H
517–534（18 aa）
Chain I
1–516（516 aa）
Chain I
517–534（18 aa）
Chain J
1–516（516 aa）
Chain J
517–534（18 aa）
Chain K
1–516（516 aa）
Chain K
517–534（18 aa）
Chain L
1–516（516 aa）
Chain L
517–534（18 aa）
Chain Y
536–1333（798 aa）
|
Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A | ZN ZINC ION × 12 ATP ADENOSINE-5'-TRIPHOSPHATE × 12 GTP GUANOSINE-5'-TRIPHOSPHATE × 12 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8；25mM HEPES, 75mM NaCl, 20mM KCl, 5mM MgOAc, 2.5mM MnCl2, 5mM TCEP, 1.25% Sucrose, pH8
cryo-EM vitrification conditions
Cryogen ETHANE；wait 45s, blot 2s at force -2
|
Resolution 2.80 Å |
| 8AOV CryoEM structure of the Chikungunya virus nsP1 capping pores in complex with GTP Deposited 2022-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric |
Chain A
1–535（535 aa）
Chain C
1–535（535 aa）
Chain E
1–535（535 aa）
Chain G
1–535（535 aa）
Chain I
1–535（535 aa）
Chain K
1–535（535 aa）
Chain M
1–535（535 aa）
Chain O
1–535（535 aa）
Chain Q
1–535（535 aa）
Chain S
1–535（535 aa）
Chain V
1–535（535 aa）
Chain X
1–535（535 aa）
|
Not recorded | ZN ZINC ION × 12 GTP GUANOSINE-5'-TRIPHOSPHATE × 12 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE；blot force zero 3 seconds, 3ul sample volume
|
Resolution 2.48 Å |
| 8AOW CryoEM structure of the Chikungunya virus nsP1 capping pores in complex with m7GTP and SAH ligands Deposited 2022-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric |
Chain A
1–535（535 aa）
Chain C
1–535（535 aa）
Chain E
1–535（535 aa）
Chain G
1–535（535 aa）
Chain I
1–535（535 aa）
Chain K
1–535（535 aa）
Chain M
1–535（535 aa）
Chain O
1–535（535 aa）
Chain Q
1–535（535 aa）
Chain S
1–535（535 aa）
Chain V
1–535（535 aa）
Chain X
1–535（535 aa）
|
Not recorded | ZN ZINC ION × 12 SAH S-ADENOSYL-L-HOMOCYSTEINE × 12 MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE × 12 MG MAGNESIUM ION × 24 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.70 Å |
| 8AOX CryoEM structure of the Chikungunya virus nsP1 capping pores in complex with SAM Deposited 2022-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric |
Chain A
1–535（535 aa）
Chain BA
1–535（535 aa）
Chain C
1–535（535 aa）
Chain DA
1–535（535 aa）
Chain E
1–535（535 aa）
Chain FA
1–535（535 aa）
Chain G
1–535（535 aa）
Chain HA
1–535（535 aa）
Chain I
1–535（535 aa）
Chain JA
1–535（535 aa）
Chain K
1–535（535 aa）
Chain LA
1–535（535 aa）
Chain M
1–535（535 aa）
Chain NA
1–535（535 aa）
Chain O
1–535（535 aa）
Chain PA
1–535（535 aa）
Chain Q
1–535（535 aa）
Chain RA
1–535（535 aa）
Chain S
1–535（535 aa）
Chain TA
1–535（535 aa）
Chain V
1–535（535 aa）
Chain VA
1–535（535 aa）
Chain X
1–535（535 aa）
Chain Z
1–535（535 aa）
|
Not recorded | ZN ZINC ION × 24 SAM S-ADENOSYLMETHIONINE × 24 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.80 Å |
| 8APX CryoEM structure of the Chikungunya virus nsP1 capping pores in covalent complex with a 7GMP cap structure Deposited 2022-08-10 | 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 × 12 PDB declaration: dodecameric |
Chain A
1–469（469 aa）
Chain B
1–469（469 aa）
Chain C
1–469（469 aa）
Chain D
1–469（469 aa）
Chain E
1–469（469 aa）
Chain F
1–469（469 aa）
Chain G
1–469（469 aa）
Chain H
1–469（469 aa）
Chain I
1–469（469 aa）
Chain J
1–469（469 aa）
Chain K
1–469（469 aa）
Chain L
1–469（469 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 12 SAH S-ADENOSYL-L-HOMOCYSTEINE × 12 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.20 Å |
| 8AXV Structure of an open form of CHIKV nsP1 capping pores Deposited 2022-09-01 | 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 × 12 PDB declaration: dodecameric |
Chain A
1–535（535 aa）
Chain B
1–535（535 aa）
Chain C
1–535（535 aa）
Chain D
1–535（535 aa）
Chain E
1–535（535 aa）
Chain F
1–535（535 aa）
Chain G
1–535（535 aa）
Chain H
1–535（535 aa）
Chain I
1–535（535 aa）
Chain J
1–535（535 aa）
Chain K
1–535（535 aa）
Chain L
1–535（535 aa）
|
Not recorded | ZN ZINC ION × 12 MY6 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one × 12 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE；Sample was incubated with an RNA with a 5' methyl guanosine cap prior to vitrification
|
Resolution 2.80 Å |
| 8JCE Cryo-EM Structure of Chikungunya Virus Nonstructural Protein 1 with m7GpppAmU Deposited 2023-05-11 | 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 × 12 PDB declaration: dodecameric |
Chain A
1–516（516 aa）
Chain B
1–516（516 aa）
Chain C
1–516（516 aa）
Chain D
1–516（516 aa）
Chain E
1–516（516 aa）
Chain F
1–516（516 aa）
Chain G
1–516（516 aa）
Chain H
1–516（516 aa）
Chain I
1–516（516 aa）
Chain J
1–516（516 aa）
Chain K
1–516（516 aa）
Chain L
1–516（516 aa）
|
Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A Mutation：H37A | ZN ZINC ION × 12 SAH S-ADENOSYL-L-HOMOCYSTEINE × 12 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 × 12 MG MAGNESIUM ION × 12 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.41 Å |
| 8PHZ Helical reconstruction of CHIKV nsP3 helical scaffolds Deposited 2023-06-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric |
Chain A
1334–1856（523 aa）
Chain B
1334–1856（523 aa）
Chain C
1334–1856（523 aa）
Chain D
1334–1856（523 aa）
Chain E
1334–1856（523 aa）
|
Not recorded | ZN ZINC ION × 5 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE
|
Resolution 2.35 Å |
| 8PK7 Helical reconstruction of CHIKV nsP3 helical scaffolds Deposited 2023-06-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 53 PDB declaration: monomeric |
Chain A
1334–1856（523 aa）
|
Not recorded | ZN ZINC ION × 53 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE
|
Resolution 2.52 Å |
| 9YHC Crystal structure of Chikungunya virus nsP3 macrodomain D31H mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31H | EDO 1,2-ETHANEDIOL × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；0.1 M Sodium malonate dibasic monohydrate pH 7, 24% (w/v) PEG 3350
|
Resolution 1.35 Å R-free 0.172 |
| 9YHC Crystal structure of Chikungunya virus nsP3 macrodomain D31H mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31H | EDO 1,2-ETHANEDIOL × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；0.1 M Sodium malonate dibasic monohydrate pH 7, 24% (w/v) PEG 3350
|
Resolution 1.35 Å R-free 0.172 |
| 9YHC Crystal structure of Chikungunya virus nsP3 macrodomain D31H mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31H | EDO 1,2-ETHANEDIOL × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；0.1 M Sodium malonate dibasic monohydrate pH 7, 24% (w/v) PEG 3350
|
Resolution 1.35 Å R-free 0.172 |
| 9YHC Crystal structure of Chikungunya virus nsP3 macrodomain D31H mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31H | EDO 1,2-ETHANEDIOL × 2 CA CALCIUM ION × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；0.1 M Sodium malonate dibasic monohydrate pH 7, 24% (w/v) PEG 3350
|
Resolution 1.35 Å R-free 0.172 |
| 9YHD Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P41 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31N | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；0.1 M Sodium malonate dibasic monohydrate pH 7, 24% (w/v) PEG 3350
|
Resolution 1.81 Å R-free 0.249 |
| 9YHD Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P41 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31N | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；0.1 M Sodium malonate dibasic monohydrate pH 7, 24% (w/v) PEG 3350
|
Resolution 1.81 Å R-free 0.249 |
| 9YHD Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P41 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31N | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；0.1 M Sodium malonate dibasic monohydrate pH 7, 24% (w/v) PEG 3350
|
Resolution 1.81 Å R-free 0.249 |
| 9YHD Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P41 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31N | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；0.1 M Sodium malonate dibasic monohydrate pH 7, 24% (w/v) PEG 3350
|
Resolution 1.81 Å R-free 0.249 |
| 9YHE Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31N | EDO 1,2-ETHANEDIOL × 2 CA CALCIUM ION × 1 CL CHLORIDE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.1 M Calcium chloride dihydrate, 20% (w/v) PEG 6000, 10% (v/v) Ethylene glycol
|
Resolution 1.35 Å R-free 0.166 |
| 9YHE Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31N | EDO 1,2-ETHANEDIOL × 2 CA CALCIUM ION × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.1 M Calcium chloride dihydrate, 20% (w/v) PEG 6000, 10% (v/v) Ethylene glycol
|
Resolution 1.35 Å R-free 0.166 |
| 9YHE Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31N | EDO 1,2-ETHANEDIOL × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.1 M Calcium chloride dihydrate, 20% (w/v) PEG 6000, 10% (v/v) Ethylene glycol
|
Resolution 1.35 Å R-free 0.166 |
| 9YHE Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31N | EDO 1,2-ETHANEDIOL × 3 CA CALCIUM ION × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.1 M Calcium chloride dihydrate, 20% (w/v) PEG 6000, 10% (v/v) Ethylene glycol
|
Resolution 1.35 Å R-free 0.166 |
| 9YHF Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P41 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31N | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；0.2 M Sodium malonate dibasic monohydrate pH 7, 20% (w/v) PEG 3350
|
Resolution 1.41 Å R-free 0.188 |
| 9YHF Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P41 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31N | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；0.2 M Sodium malonate dibasic monohydrate pH 7, 20% (w/v) PEG 3350
|
Resolution 1.41 Å R-free 0.188 |
| 9YHF Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P41 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31N | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；0.2 M Sodium malonate dibasic monohydrate pH 7, 20% (w/v) PEG 3350
|
Resolution 1.41 Å R-free 0.188 |
| 9YHF Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P41 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：D31N | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；0.2 M Sodium malonate dibasic monohydrate pH 7, 20% (w/v) PEG 3350
|
Resolution 1.41 Å R-free 0.188 |
| 9YHH Crystal structure of Chikungunya virus nsP3 macrodomain N24A mutant (P31 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 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 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；292 K；0.095 M citrate pH 5.6, 19% iso-Propanol, 19% PEG 4000, 5% Glycerol
|
Resolution 1.37 Å R-free 0.188 |
| 9YHH Crystal structure of Chikungunya virus nsP3 macrodomain N24A mutant (P31 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；292 K；0.095 M citrate pH 5.6, 19% iso-Propanol, 19% PEG 4000, 5% Glycerol
|
Resolution 1.37 Å R-free 0.188 |
| 9YHH Crystal structure of Chikungunya virus nsP3 macrodomain N24A mutant (P31 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 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 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；292 K；0.095 M citrate pH 5.6, 19% iso-Propanol, 19% PEG 4000, 5% Glycerol
|
Resolution 1.37 Å R-free 0.188 |
| 9YHH Crystal structure of Chikungunya virus nsP3 macrodomain N24A mutant (P31 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；292 K；0.095 M citrate pH 5.6, 19% iso-Propanol, 19% PEG 4000, 5% Glycerol
|
Resolution 1.37 Å R-free 0.188 |
| 9YHI Crystal structure of Chikungunya virus nsP3 macrodomain N24A mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A | CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M di-ammonium hydrogen citrate, 20% (w/v) PEG 3350
|
Resolution 1.43 Å R-free 0.177 |
| 9YHI Crystal structure of Chikungunya virus nsP3 macrodomain N24A mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A | CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M di-ammonium hydrogen citrate, 20% (w/v) PEG 3350
|
Resolution 1.43 Å R-free 0.177 |
| 9YHI Crystal structure of Chikungunya virus nsP3 macrodomain N24A mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A | CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M di-ammonium hydrogen citrate, 20% (w/v) PEG 3350
|
Resolution 1.43 Å R-free 0.177 |
| 9YHI Crystal structure of Chikungunya virus nsP3 macrodomain N24A mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A | CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M di-ammonium hydrogen citrate, 20% (w/v) PEG 3350
|
Resolution 1.43 Å R-free 0.177 |
| 9YHJ Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31H double mutant (P31 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31H | 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；292 K；0.2 M di-ammonium hydrogen citrate, 20% (w/v) PEG 3350
|
Resolution 1.86 Å R-free 0.216 |
| 9YHJ Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31H double mutant (P31 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31H | 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；292 K；0.2 M di-ammonium hydrogen citrate, 20% (w/v) PEG 3350
|
Resolution 1.86 Å R-free 0.216 |
| 9YHJ Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31H double mutant (P31 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31H | 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；292 K；0.2 M di-ammonium hydrogen citrate, 20% (w/v) PEG 3350
|
Resolution 1.86 Å R-free 0.216 |
| 9YHJ Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31H double mutant (P31 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31H | 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；292 K；0.2 M di-ammonium hydrogen citrate, 20% (w/v) PEG 3350
|
Resolution 1.86 Å R-free 0.216 |
| 9YHK Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31H double mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31H | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M di-ammonium hydrogen citrate, 20% (w/v) PEG 3350
|
Resolution 1.80 Å R-free 0.220 |
| 9YHK Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31H double mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31H | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M di-ammonium hydrogen citrate, 20% (w/v) PEG 3350
|
Resolution 1.80 Å R-free 0.220 |
| 9YHK Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31H double mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31H | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M di-ammonium hydrogen citrate, 20% (w/v) PEG 3350
|
Resolution 1.80 Å R-free 0.220 |
| 9YHK Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31H double mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31H | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M di-ammonium hydrogen citrate, 20% (w/v) PEG 3350
|
Resolution 1.80 Å R-free 0.220 |
| 9YHL Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31N double mutant (P31 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31N | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 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 7.5；292 K；0.2 M Lithium sulfate, 0.1 M Sodium HEPES pH 7.5, 25% (w/v) PEG3350
|
Resolution 1.51 Å R-free 0.185 |
| 9YHL Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31N double mutant (P31 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31N | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 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 7.5；292 K；0.2 M Lithium sulfate, 0.1 M Sodium HEPES pH 7.5, 25% (w/v) PEG3350
|
Resolution 1.51 Å R-free 0.185 |
| 9YHL Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31N double mutant (P31 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31N | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 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 7.5；292 K；0.2 M Lithium sulfate, 0.1 M Sodium HEPES pH 7.5, 25% (w/v) PEG3350
|
Resolution 1.51 Å R-free 0.185 |
| 9YHL Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31N double mutant (P31 crystal form) in complex with ADP-ribose Deposited 2025-09-30 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31N | APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；0.2 M Lithium sulfate, 0.1 M Sodium HEPES pH 7.5, 25% (w/v) PEG3350
|
Resolution 1.51 Å R-free 0.185 |
| 9YHM Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31N double mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31N | CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M tri-Lithium citrate tetrahydrate, 20% (w/v) PEG 3350
|
Resolution 1.52 Å R-free 0.189 |
| 9YHM Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31N double mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31N | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M tri-Lithium citrate tetrahydrate, 20% (w/v) PEG 3350
|
Resolution 1.52 Å R-free 0.189 |
| 9YHM Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31N double mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31N | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M tri-Lithium citrate tetrahydrate, 20% (w/v) PEG 3350
|
Resolution 1.52 Å R-free 0.189 |
| 9YHM Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31N double mutant (P31 crystal form) Deposited 2025-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1334–1493（160 aa）
Fragment：macrodomain
|
Mutation：N24A, D31N | CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M tri-Lithium citrate tetrahydrate, 20% (w/v) PEG 3350
|
Resolution 1.52 Å R-free 0.189 |
163 other PDB entries and 601 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | POLN_CHIKS |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 9–168； UniProt 1334–1493 Author chain B； PDBConstruct 9–168； UniProt 1334–1493 Author chain C； PDBConstruct 9–168； UniProt 1334–1493 Author chain D； PDBConstruct 9–168； UniProt 1334–1493 |
