Structure of PDB 4j0a Chain A Binding Site BS01

Receptor Information
>4j0a Chain A (length=559) Species: 420174 (Hepatitis C virus isolate HC-J4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSK
FGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPR
KPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFL
VNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIR
SLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACR
AAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPP
QPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTP
INSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSI
EPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRA
RSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAG
YSGGDIYHS
Ligand information
Ligand ID1JL
InChIInChI=1S/C20H17NO5S/c1-14-7-10-17(11-8-14)27(24,25)21-19-13-16(9-12-18(19)20(22)23)26-15-5-3-2-4-6-15/h2-13,21H,1H3,(H,22,23)
InChIKeyJLEWSFZFGVKGLO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc2cc(Oc1ccccc1)ccc2C(=O)O)c3ccc(cc3)C
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2C(=O)O)Oc3ccccc3
FormulaC20 H17 N O5 S
Name2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic acid
ChEMBLCHEMBL2376562
DrugBank
ZINCZINC000095921136
PDB chain4j0a Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4j0a Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 H475 S476 L497 W528
Binding residue
(residue number reindexed from 1)		L415 R418 M419 H471 S472 L493 W524
Annotation score1
Binding affinityMOAD: ic50=0.16uM
PDBbind-CN: -logKd/Ki=6.80,IC50=0.16uM
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.21.98: hepacivirin.
3.4.22.-
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
Biological Process
GO:0039694 viral RNA genome replication

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Molecular Function
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Biological Process
External links
PDB RCSB:4j0a, PDBe:4j0a, PDBj:4j0a
PDBsum4j0a
PubMed23545108
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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