Structure of PDB 4ju7 Chain A Binding Site BS01

Receptor Information
>4ju7 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 ID1O6
InChIInChI=1S/C24H29NO4/c1-16(2)25(23(26)18-11-9-17(3)10-12-18)22-14-13-20(15-21(22)24(27)28)29-19-7-5-4-6-8-19/h4-8,13-18H,9-12H2,1-3H3,(H,27,28)/t17-,18-
InChIKeyICLINNCKFPTXOX-IYARVYRRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N(c2ccc(Oc1ccccc1)cc2C(=O)O)C(C)C)C3CCC(C)CC3
OpenEye OEToolkits 1.7.6CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3)C(C)C
CACTVS 3.370CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O
CACTVS 3.370CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O
FormulaC24 H29 N O4
Name2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid
ChEMBLCHEMBL3091997
DrugBank
ZINC
PDB chain4ju7 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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PDB4ju7 Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L419 H475 S476 Y477 I482 L497 W528
Binding residue
(residue number reindexed from 1)		L415 H471 S472 Y473 I478 L493 W524
Annotation score1
Binding affinityMOAD: ic50=0.67uM
PDBbind-CN: -logKd/Ki=6.17,IC50=0.67uM
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:4ju7, PDBe:4ju7, PDBj:4ju7
PDBsum4ju7
PubMed24176401
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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