Structure of PDB 4wh6 Chain A Binding Site BS01

Receptor Information
>4wh6 Chain A (length=200) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVE
GEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDK
DLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPR
PISYLKGSSGGPLLCPAGHAVGIFKAAVSTRGVAKAVDFIPVESLETTMR
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4wh6 Chain A Residue 1203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wh6 Structural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		C1097 C1099 C1145 H1149
Binding residue
(residue number reindexed from 1)		C117 C119 C165 H169
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H1057 D1081 G1137 S1139
Catalytic site (residue number reindexed from 1) H77 D101 G157 S159
Enzyme Commision number 3.4.21.98: hepacivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0019087 transformation of host cell by virus

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Molecular Function
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Biological Process
External links
PDB RCSB:4wh6, PDBe:4wh6, PDBj:4wh6
PDBsum4wh6
PubMed25243902
UniProtA8DG50

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