Structure of PDB 4ok6 Chain A Binding Site BS02

Receptor Information
>4ok6 Chain A (length=430) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAA
TLGFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAY
DIIICDECHSTDATSILGIGTVLDQAETAGARLVVLATATPPGSVTVSHP
NIEEVALSTTGEIPFYGKAIPLEVIKGGRHLIFCHSKKKCDELAAKLINA
VAYYRGLDVSVDVVVVSTDALMFDSVIDCNTCVTQTVDFSLDPTFTIETT
TLPQDAVSRTQRRGRTGRGKPGIYRFVAPGERPSGMFDSSVLCECYDAGC
AWYELMPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQ
TKQSGENFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLL
YRLGAVQNEVTLTHPITKYIMTCMSADLEV
Ligand information
Ligand ID2T7
InChIInChI=1S/C18H16N2O5/c1-25-17-7-6-14(20(23)24)8-13(17)11-19-10-12(9-18(21)22)15-4-2-3-5-16(15)19/h2-8,10H,9,11H2,1H3,(H,21,22)
InChIKeySPKRNUOKDWWUGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1Cn2cc(CC(O)=O)c3ccccc23)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c1cc(c(OC)cc1)Cn3c2ccccc2c(c3)CC(=O)O
OpenEye OEToolkits 1.7.6COc1ccc(cc1Cn2cc(c3c2cccc3)CC(=O)O)[N+](=O)[O-]
FormulaC18 H16 N2 O5
Name[1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid
ChEMBLCHEMBL3120364
DrugBank
ZINCZINC000098208267
PDB chain4ok6 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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PDB4ok6 Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V232 T254 G255 T269 G271 A275 T298 W501 Y502
Binding residue
(residue number reindexed from 1)		V48 T70 G71 T85 G87 A91 T114 W302 Y303
Annotation score1
Binding affinityMOAD: ic50=14uM
PDBbind-CN: -logKd/Ki=4.85,IC50=14uM
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:4ok6, PDBe:4ok6, PDBj:4ok6
PDBsum4ok6
PubMed24467709
UniProtK4KA16

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