Structure of PDB 4j02 Chain A Binding Site BS01

Receptor Information
>4j02 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 ID1JE
InChIInChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyDKHFCUNJXIAWGU-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCC1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O
CACTVS 3.370CCC[C]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23
CACTVS 3.370CCC[C@]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23
ACDLabs 12.01O=C(O)CC3(OCCc2c3nc1c(Cl)ccc(Cl)c12)CCC
OpenEye OEToolkits 1.7.6CCC[C@]1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O
FormulaC16 H17 Cl2 N O3
Name[(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
ChEMBLCHEMBL373381
DrugBank
ZINCZINC000013586489
PDB chain4j02 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4j02 Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 H475 S476 I482 L497 R501 W528
Binding residue
(residue number reindexed from 1)		L415 R418 M419 H471 S472 I478 L493 R497 W524
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4j02, PDBe:4j02, PDBj:4j02
PDBsum4j02
PubMed23545108
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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