Structure of PDB 4j06 Chain A Binding Site BS01

Receptor Information
>4j06 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 ID1JG
InChIInChI=1S/C11H7BrClNO4S2/c12-9-3-4-10(19-9)20(17,18)14-8-5-6(13)1-2-7(8)11(15)16/h1-5,14H,(H,15,16)
InChIKeyIXCUPGWXLSPDDS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)NS(=O)(=O)c2ccc(s2)Br)C(=O)O
ACDLabs 12.01O=S(=O)(c1sc(Br)cc1)Nc2cc(Cl)ccc2C(=O)O
CACTVS 3.370OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2sc(Br)cc2
FormulaC11 H7 Br Cl N O4 S2
Name2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid
ChEMBLCHEMBL2376572
DrugBank
ZINC
PDB chain4j06 Chain A Residue 601 [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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PDB4j06 Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 L474 H475 S476 Y477 L497 W528
Binding residue
(residue number reindexed from 1)		L415 R418 M419 L470 H471 S472 Y473 L493 W524
Annotation score1
Binding affinityMOAD: ic50=4.6uM
PDBbind-CN: -logKd/Ki=5.34,IC50=4.6uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4j06, PDBe:4j06, PDBj:4j06
PDBsum4j06
PubMed23545108
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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