Structure of PDB 4ok5 Chain A Binding Site BS02

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 ID2T2
InChIInChI=1S/C19H15NO2/c1-2-14-6-5-7-15(10-14)12-20-13-16(11-19(21)22)17-8-3-4-9-18(17)20/h1,3-10,13H,11-12H2,(H,21,22)
InChIKeyWFNGIMUEXODKKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C#Cc1cccc(c1)Cn2cc(c3c2cccc3)CC(=O)O
CACTVS 3.385OC(=O)Cc1cn(Cc2cccc(c2)C#C)c3ccccc13
ACDLabs 12.01O=C(O)Cc2c1ccccc1n(c2)Cc3cccc(C#C)c3
FormulaC19 H15 N O2
Name[1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid
ChEMBLCHEMBL3120360
DrugBank
ZINCZINC000098208266
PDB chain4ok5 Chain A Residue 1003 [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)		V232 G255 T269 G271 K272 A275 A297 T298 A497 W501 Y502
Binding residue
(residue number reindexed from 1)		V49 G72 T86 G88 K89 A92 A114 T115 A309 W313 Y314
Annotation score1
Binding affinityMOAD: ic50=31uM
PDBbind-CN: -logKd/Ki=4.51,IC50=31uM
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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