Structure of PDB 4oks Chain A Binding Site BS01

Receptor Information
>4oks Chain A (length=440) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVA
ATLGFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGA
YDIIICDECHSTDATSILGIGTVLDQAETAGARLVVLATATPPGSVTVSH
PNIEEVALSTTGEIPFYGKAIPLEVIGRHLIFCHSKKKCDELAAKLVALG
INAVAYYRGLDVSVIPTNGDVVVVSTDALGDFDSVIDCNTCVTQTVDFSL
DPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVAPGERPSGMFDSSV
LCECYDAGCAWYELMPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLT
HIDAHFLSQTKQSGENFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKP
TLHGPTPLLYRLGAVQNEVTLTHPITKYIMTCMSADLEVV
Ligand information
Ligand ID2T9
InChIInChI=1S/C24H22N4O5/c1-33-23-5-3-20(28(31)32)8-17(23)13-27-12-16(10-24(29)30)21-4-2-14(9-22(21)27)15-6-18(25)11-19(26)7-15/h2-9,11-12H,10,13,25-26H2,1H3,(H,29,30)
InChIKeyTWAXPCWGTXLAOX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)CC(=O)O)[N+](=O)[O-]
CACTVS 3.385COc1ccc(cc1Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c1cc(c(OC)cc1)Cn3c2cc(ccc2c(c3)CC(=O)O)c4cc(N)cc(N)c4
FormulaC24 H22 N4 O5
Name[6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid
ChEMBLCHEMBL3120370
DrugBank
ZINCZINC000098208268
PDB chain4oks 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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PDB4oks Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		V232 T254 G255 T269 G271 K272 A275 T298 A497 W501 Y502
Binding residue
(residue number reindexed from 1)		V49 T71 G72 T86 G88 K89 A92 T115 A307 W311 Y312
Annotation score1
Binding affinityMOAD: Kd=33uM
PDBbind-CN: -logKd/Ki=4.48,Kd=33uM
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:4oks, PDBe:4oks, PDBj:4oks
PDBsum4oks
PubMed24467709
UniProtK4KA16

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