Structure of PDB 4ojq Chain A Binding Site BS01

Receptor Information
>4ojq Chain A (length=440) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAAT
LGFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYD
IIICDECHSTDATSILGIGTVLDQAETAGARLVVLATATPPGSVTVSHPN
IEEVALSTTGEIPFYGKAIPLEVIKGGRHLIFCHSKKKCDELAAKLVALG
INAVAYYLDVSVIPDVVVVSTDALMTGFTGDFDSVIDCNTCVTQTVDFSL
DPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVAPGERPSGMFDSSV
LCECYDAGCAWYELMPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLT
HIDAHFLSQTKQSGENFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKP
TLHGPTPLLYRLGAVQNEVTLTHPITKYIMTCMSADLEVV
Ligand information
Ligand ID2SX
InChIInChI=1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
InChIKeyWTFGHMZUJMRWBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)Cc1c[nH]c2ccc(Br)cc12
OpenEye OEToolkits 1.7.6c1cc2c(cc1Br)c(c[nH]2)CC(=O)O
ACDLabs 12.01O=C(O)Cc2c1cc(Br)ccc1nc2
FormulaC10 H8 Br N O2
Name(5-bromo-1H-indol-3-yl)acetic acid
ChEMBLCHEMBL82440
DrugBank
ZINCZINC000000404314
PDB chain4ojq 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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PDB4ojq 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 Y502
Binding residue
(residue number reindexed from 1)		V47 T69 G70 T84 G86 Y312
Annotation score1
Binding affinityMOAD: ic50=500uM
PDBbind-CN: -logKd/Ki=3.30,IC50=500uM
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:4ojq, PDBe:4ojq, PDBj:4ojq
PDBsum4ojq
PubMed24467709
UniProtK4KA16

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