Structure of PDB 4iz0 Chain A Binding Site BS01

Receptor Information
>4iz0 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 ID2BI
InChIInChI=1S/C10H7Cl3N2O3S/c1-5-2-10(14-18-5)15-19(16,17)9-4-7(12)6(11)3-8(9)13/h2-4H,1H3,(H,14,15)
InChIKeyHFFXLYHRNRKAPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(no1)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl
CACTVS 3.370Cc1onc(N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
ACDLabs 12.01O=S(=O)(Nc1noc(c1)C)c2cc(Cl)c(Cl)cc2Cl
FormulaC10 H7 Cl3 N2 O3 S
Name2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
ChEMBLCHEMBL2376565
DrugBank
ZINCZINC000002380858
PDB chain4iz0 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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PDB4iz0 Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 I482 R501 W528
Binding residue
(residue number reindexed from 1)		L415 R418 M419 I478 R497 W524
Annotation score1
Binding affinityMOAD: ic50~100uM
PDBbind-CN: -logKd/Ki=4.00,IC50=100uM
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:4iz0, PDBe:4iz0, PDBj:4iz0
PDBsum4iz0
PubMed23545108
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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