Structure of PDB 4jju Chain A Binding Site BS01

Receptor Information
>4jju 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 ID1MB
InChIInChI=1S/C21H12F5N3O2/c22-13-4-3-12(17(23)8-13)10-29-11-28-19(30)15-9-14(5-6-18(15)29)31-20-16(21(24,25)26)2-1-7-27-20/h1-9,11H,10H2
InChIKeySWXDHFLZCMRYEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1
OpenEye OEToolkits 1.7.6c1cc(c(nc1)Oc2ccc3c(c2)C(=O)N=CN3Cc4ccc(cc4F)F)C(F)(F)F
ACDLabs 12.01FC(F)(F)c4cccnc4Oc3ccc1c(C(=O)N=CN1Cc2ccc(F)cc2F)c3
FormulaC21 H12 F5 N3 O2
Name1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one
ChEMBLCHEMBL2403340
DrugBank
ZINCZINC000095920688
PDB chain4jju Chain A Residue 3002 [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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PDB4jju Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype.
Resolution1.91 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=6.29,IC50=0.51uM
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:4jju, PDBe:4jju, PDBj:4jju
PDBsum4jju
PubMed23768906
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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