Structure of PDB 4ok5 Chain A Binding Site BS01

Receptor Information
>4ok5 Chain A (length=441) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVA
ATLGFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGA
YDIIICDECHSTDATSILGIGTVLDQAETAGARLVVLATATPPGSVTVSH
PNIEEVALSTTGEIPFYGKAIPLEVIKGGRHLIFCHSKKKCDELAAKLVA
LGINAVAYYRGLDVSVIPDVVVVSTDALMTTGDFDSVIDCNTCVTQTVDF
SLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVAPGERPSGMFDS
SVLCECYDAGCAWYELMPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTG
LTHIDAHFLSQTKQSGENFPYLVAYQATVCARAQAPPPSWDQMWKCLIRL
KPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMTCMSADLEV
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4ok5 Chain A Residue 1002 [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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PDB4ok5 Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		D437 E447
Binding residue
(residue number reindexed from 1)		D249 E259
Annotation score1
Enzymatic activity
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:0004386 helicase activity
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:4ok5, PDBe:4ok5, PDBj:4ok5
PDBsum4ok5
PubMed24467709
UniProtK4KA16

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