Structure of PDB 4ju3 Chain A Binding Site BS01

Receptor Information
>4ju3 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 ID1O1
InChIInChI=1S/C21H17NO7S/c1-13-2-9-17(10-3-13)30(27,28)22-19-11-8-16(12-18(19)21(25)26)29-15-6-4-14(5-7-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26)
InChIKeyZZUNAJGLWXHEFZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(O)=O
ACDLabs 12.01O=S(=O)(Nc2ccc(Oc1ccc(C(=O)O)cc1)cc2C(=O)O)c3ccc(cc3)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccc(cc3)C(=O)O
FormulaC21 H17 N O7 S
Name5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid
ChEMBLCHEMBL3092018
DrugBank
ZINCZINC000095921137
PDB chain4ju3 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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PDB4ju3 Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L419 R422 H475 S476 Y477 I482 R490 L497 W528
Binding residue
(residue number reindexed from 1)		L415 R418 H471 S472 Y473 I478 R486 L493 W524
Annotation score1
Binding affinityMOAD: ic50=0.085uM
PDBbind-CN: -logKd/Ki=7.07,IC50=0.085uM
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:4ju3, PDBe:4ju3, PDBj:4ju3
PDBsum4ju3
PubMed24176401
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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