Structure of PDB 7h6v Chain D Binding Site BS01

Receptor Information
>7h6v Chain D (length=159) Species: 37124 (Chikungunya virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATP
VGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGV
NSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKK
ISEAIQMRT
Ligand information
Ligand IDUQJ
InChIInChI=1S/C6H7F2N3O/c1-11-2-3(6(9)12)4(10-11)5(7)8/h2,5H,1H3,(H2,9,12)
InChIKeyXNXCINUKGNQCEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(C(N)=O)c(n1)C(F)F
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(F)F)C(=O)N
ACDLabs 12.01NC(=O)c1c(C(F)F)nn(c1)C
FormulaC6 H7 F2 N3 O
Name3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL4564314
DrugBank
ZINCZINC000083255316
PDB chain7h6v Chain D Residue 208 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7h6v Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
Resolution1.43 Å
Binding residue
(original residue number in PDB)		D10 I11 V33 C143
Binding residue
(residue number reindexed from 1)		D9 I10 V32 C142
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.-
2.7.7.-
2.7.7.19: polynucleotide adenylyltransferase.
2.7.7.48: RNA-directed RNA polymerase.
3.1.3.84: ADP-ribose 1''-phosphate phosphatase.
3.4.22.-
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.1.74: mRNA 5'-phosphatase.
3.6.4.13: RNA helicase.
External links
PDB RCSB:7h6v, PDBe:7h6v, PDBj:7h6v
PDBsum7h6v
PubMed
UniProtQ8JUX6|POLN_CHIKS Polyprotein P1234

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