Structure of PDB 4iz0 Chain A Binding Site BS02

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 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		F193 R200 N316 C366 G410 M414 Y415 Q446 I447 Y448
Binding residue
(residue number reindexed from 1)		F189 R196 N312 C362 G406 M410 Y411 Q442 I443 Y444
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4iz0, PDBe:4iz0, PDBj:4iz0
PDBsum4iz0
PubMed23545108
UniProtO92972|POLG_HCVJ4 Genome polyprotein

[Back to BioLiP]