Structure of PDB 4ju1 Chain A Binding Site BS01

Receptor Information
>4ju1 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 ID1NZ
InChIInChI=1S/C28H14F6N4O3/c29-14-9-19(30)18(20(31)10-14)12-38-13-36-26(39)17-11-15(6-7-21(17)38)40-22-4-1-3-16(24(22)28(32,33)34)27-37-25-23(41-27)5-2-8-35-25/h1-11,13H,12H2
InChIKeyKGAIWLNRBURDCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cc(F)cc(F)c1CN6C=NC(=O)c5cc(Oc4cccc(c2nc3ncccc3o2)c4C(F)(F)F)ccc56
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)c5nc6c(o5)cccn6
CACTVS 3.370Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(c5oc6cccnc6n5)c4C(F)(F)F)ccc23)c(F)c1
FormulaC28 H14 F6 N4 O3
Name6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one
ChEMBLCHEMBL3121221
DrugBank
ZINCZINC000098207996
PDB chain4ju1 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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PDB4ju1 Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 H475 S476 Y477 L489 R490 P495 P496 L497 W528
Binding residue
(residue number reindexed from 1)		L416 R419 M420 H472 S473 Y474 L486 R487 P492 P493 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:4ju1, PDBe:4ju1, PDBj:4ju1
PDBsum4ju1
PubMed23773186
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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