Structure of PDB 4jtw Chain A Binding Site BS01

Receptor Information
>4jtw Chain A (length=560) 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
FGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPG
RKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEF
LVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAI
RSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAAC
RAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDP
PQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHT
PINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYS
IEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHR
ARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVA
GYSGGDIYHS
Ligand information
Ligand ID1NU
InChIInChI=1S/C22H12F6N2O2/c23-12-7-17(24)15(18(25)8-12)10-30-11-29-21(31)14-9-13(5-6-19(14)30)32-20-4-2-1-3-16(20)22(26,27)28/h1-9,11H,10H2
InChIKeySELQSCGULJIZPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c4ccccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(F)(F)F)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F
CACTVS 3.370Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1
FormulaC22 H12 F6 N2 O2
Name1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one
ChEMBLCHEMBL2403315
DrugBank
ZINCZINC000095920809
PDB chain4jtw Chain A Residue 3002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jtw Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 H475 S476 I482 L497 W528
Binding residue
(residue number reindexed from 1)		L416 R419 M420 H472 S473 I479 L494 W525
Annotation score1
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:4jtw, PDBe:4jtw, PDBj:4jtw
PDBsum4jtw
PubMed23773186
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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