Structure of PDB 4ok3 Chain A Binding Site BS01

Receptor Information
>4ok3 Chain A (length=426) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATL
GFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDI
IICDECHSTDATSILGIGTVLDQAETAGARLVVLATATPPGSVTVSHPNI
EEVALSTTGEIPFYGKAIPLEVIKGGRHLIFCHSKKKCDELAAKLNAVAS
VIPDVVVVSTDALMTGGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQ
DAVSRTQRRGRTGRGKPGIYRFVAPGERPSGMFDSSVLCECYDAGCAWYE
LMPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQTKQS
GENFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLG
AVQNEVTLTHPITKYIMTCMSADLEV
Ligand information
Ligand ID2SY
InChIInChI=1S/C17H14ClNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21)
InChIKeyBMZCMTIGPMYJKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)Cc2c1ccccc1n(c2)Cc3cccc(Cl)c3
CACTVS 3.385OC(=O)Cc1cn(Cc2cccc(Cl)c2)c3ccccc13
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(cn2Cc3cccc(c3)Cl)CC(=O)O
FormulaC17 H14 Cl N O2
Name[1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid
ChEMBLCHEMBL186124
DrugBank
ZINCZINC000000170003
PDB chain4ok3 Chain A Residue 701 [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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PDB4ok3 Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V232 G255 T269 G271 K272 A275 A297 T298 A497 W501 Y502
Binding residue
(residue number reindexed from 1)		V46 G69 T83 G85 K86 A89 A111 T112 A294 W298 Y299
Annotation score1
Binding affinityMOAD: ic50=71uM
PDBbind-CN: -logKd/Ki=4.15,IC50=71uM
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:4ok3, PDBe:4ok3, PDBj:4ok3
PDBsum4ok3
PubMed24467709
UniProtK4KA16

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