Structure of PDB 7h7n Chain A Binding Site BS01

Receptor Information
>7h7n Chain A (length=163) Species: 37124 (Chikungunya virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKN
SATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVT
RLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKE
WEKKISEAIQMRT
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 A Residue 210 [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 V33 Y142
Binding residue
(residue number reindexed from 1)		D13 I14 V36 Y145
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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