Structure of PDB 7h8g Chain A Binding Site BS01

Receptor Information
>7h8g 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 IDA1AQG
InChIInChI=1S/C11H13FN2O/c12-10-4-2-1-3-9(10)11(15)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKeyYUOYYPWFXYRVHK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1ccccc1F)N1CCNCC1
CACTVS 3.385Fc1ccccc1C(=O)N2CCNCC2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)N2CCNCC2)F
FormulaC11 H13 F N2 O
Name(2-fluorophenyl)(piperazin-1-yl)methanone
ChEMBL
DrugBank
ZINC
PDB chain7h8g Chain A 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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PDB7h8g Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
Resolution1.37 Å
Binding residue
(original residue number in PDB)		T111 S115 G117 K118 D119 W148
Binding residue
(residue number reindexed from 1)		T114 S118 G120 K121 D122 W151
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:7h8g, PDBe:7h8g, PDBj:7h8g
PDBsum7h8g
PubMed
UniProtQ8JUX6|POLN_CHIKS Polyprotein P1234

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