mRNA-capping enzyme nsP1
Chikungunya virus strain S27-African prototype
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein homooligomer Homooligomer Protein × 12 PDB declaration: dodecameric（12） Consistent with protein copy count | Chain A； UniProt 1–516 Chain B； UniProt 1–516 Chain C； UniProt 1–516 Chain D； UniProt 1–516 Chain E； UniProt 1–516 Chain F； UniProt 1–516 Chain G； UniProt 1–516 Chain H； UniProt 1–516 Chain I； UniProt 1–516 Chain J； UniProt 1–516 Chain K； UniProt 1–516 Chain L； UniProt 1–516 | 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 |
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 8JCE | 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions 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 |
| 3GPO Crystal structure of macro domain of Chikungunya virus in complex with ADP-ribose Deposited 2009-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1334–1493（160 aa）
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 |
| 3GPO Crystal structure of macro domain of Chikungunya virus in complex with ADP-ribose Deposited 2009-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1334–1493（160 aa）
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 |
| 3GPO Crystal structure of macro domain of Chikungunya virus in complex with ADP-ribose Deposited 2009-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions 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
|
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 |
| 3GPO Crystal structure of macro domain of Chikungunya virus in complex with ADP-ribose Deposited 2009-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions 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
|
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 |
| 3GPQ Crystal structure of macro domain of Chikungunya virus in complex with RNA Deposited 2009-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–RNA 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions 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 method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: Monomeric |
Chain B
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 method 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 method 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 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 ligand/ion 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 mutation/modification Different ligand/ion 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 mutation/modification Different ligand/ion 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 mutation/modification Different ligand/ion 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 mutation/modification Different ligand/ion 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 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 ligand/ion 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 ligand/ion 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 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 ligand/ion 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 ligand/ion 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 |
| 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 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 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 604 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 1–516； UniProt 1–516 Author chain B； PDBConstruct 1–516； UniProt 1–516 Author chain C； PDBConstruct 1–516； UniProt 1–516 Author chain D； PDBConstruct 1–516； UniProt 1–516 Author chain E； PDBConstruct 1–516； UniProt 1–516 Author chain F； PDBConstruct 1–516； UniProt 1–516 Author chain G； PDBConstruct 1–516； UniProt 1–516 Author chain H； PDBConstruct 1–516； UniProt 1–516 Author chain I； PDBConstruct 1–516； UniProt 1–516 Author chain J； PDBConstruct 1–516； UniProt 1–516 Author chain K； PDBConstruct 1–516； UniProt 1–516 Author chain L； PDBConstruct 1–516； UniProt 1–516 |
