Structure of PDB 7h8d Chain A Binding Site BS01

Receptor Information
>7h8d 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 IDT9F
InChIInChI=1S/C12H15NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-6,13H,7-9H2,1H3
InChIKeyXWENGDIACIBQQL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COc1ccc(cc1)C1=CCNCC1
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COc1ccc(cc1)C2=CCNCC2
FormulaC12 H15 N O
Name4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine
ChEMBL
DrugBank
ZINCZINC000019280545
PDB chain7h8d Chain A Residue 209 [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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PDB7h8d Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
Resolution1.61 Å
Binding residue
(original residue number in PDB)		G117 K118 D119 D145 W148
Binding residue
(residue number reindexed from 1)		G120 K121 D122 D148 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:7h8d, PDBe:7h8d, PDBj:7h8d
PDBsum7h8d
PubMed
UniProtQ8JUX6|POLN_CHIKS Polyprotein P1234

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