Structure of PDB 7h79 Chain D Binding Site BS01

Receptor Information
>7h79 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 IDA1AJ8
InChIInChI=1S/C11H13FN2O/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
InChIKeyKXFXHXPKGLLUGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cccc(c1)C(=O)N2CCNCC2
ACDLabs 12.01O=C(c1cccc(F)c1)N1CCNCC1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)C(=O)N2CCNCC2
FormulaC11 H13 F N2 O
Name(3-fluorophenyl)(piperazin-1-yl)methanone
ChEMBL
DrugBank
ZINC
PDB chain7h79 Chain D Residue 207 [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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PDB7h79 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
Resolution1.39 Å
Binding residue
(original residue number in PDB)		G112 S115 G117 K118 D119
Binding residue
(residue number reindexed from 1)		G111 S114 G116 K117 D118
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:7h79, PDBe:7h79, PDBj:7h79
PDBsum7h79
PubMed
UniProtQ8JUX6|POLN_CHIKS Polyprotein P1234

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