Structure of PDB 4jjs Chain A Binding Site BS01

Receptor Information
>4jjs 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 ID1M9
InChIInChI=1S/C25H28F3NO4/c1-15(2)29(23(30)17-10-8-16(3)9-11-17)21-13-12-18(14-19(21)24(31)32)33-22-7-5-4-6-20(22)25(26,27)28/h4-7,12-17H,8-11H2,1-3H3,(H,31,32)/t16-,17-
InChIKeyZPYBKNRAVNWEQX-QAQDUYKDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N(c2ccc(Oc1ccccc1C(F)(F)F)cc2C(=O)O)C(C)C)C3CCC(C)CC3
CACTVS 3.370CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(O)=O
CACTVS 3.370CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(O)=O
OpenEye OEToolkits 1.7.6CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3C(F)(F)F)C(C)C
FormulaC25 H28 F3 N O4
Name2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid
ChEMBLCHEMBL2403219
DrugBank
ZINC
PDB chain4jjs 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

[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]
PDB4jjs Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 H475 S476 Y477 I482 V485 A486 L497 W528
Binding residue
(residue number reindexed from 1)		L415 R418 M419 H471 S472 Y473 I478 V481 A482 L493 W524
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.70,IC50=0.2uM
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:4jjs, PDBe:4jjs, PDBj:4jjs
PDBsum4jjs
PubMed23768906
UniProtO92972|POLG_HCVJ4 Genome polyprotein

[Back to BioLiP]