Structure of PDB 7h7n Chain D Binding Site BS01

Receptor Information
>7h7n 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 IDJO1
InChIInChI=1S/C10H11N3OS/c1-13-9(4-5-12-13)10(14)11-7-8-3-2-6-15-8/h2-6H,7H2,1H3,(H,11,14)
InChIKeyKZOMSPKSWBGZMC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1c(ccn1)C(=O)NCc2cccs2
ACDLabs 12.01C(c1sccc1)NC(c2ccnn2C)=O
CACTVS 3.385Cn1nccc1C(=O)NCc2sccc2
FormulaC10 H11 N3 O S
Name1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
ChEMBLCHEMBL4545111
DrugBank
ZINCZINC000001019104
PDB chain7h7n Chain D Residue 206 [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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PDB7h7n Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
Resolution1.42 Å
Binding residue
(original residue number in PDB)		D10 I11 G32 V33 C143 R144
Binding residue
(residue number reindexed from 1)		D9 I10 G31 V32 C142 R143
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:7h7n, PDBe:7h7n, PDBj:7h7n
PDBsum7h7n
PubMed
UniProtQ8JUX6|POLN_CHIKS Polyprotein P1234

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