Structure of PDB 3cso Chain B Binding Site BS01

Receptor Information
>3cso Chain B (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
FGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQGG
RKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEF
LVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAI
RSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAAC
RAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDP
PQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHT
PINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYS
IEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHR
ARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVA
GYSGGDIYHS
Ligand information
Ligand IDXNI
InChIInChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1
InChIKeyKYABFOTZZRQAMR-LJAQVGFWSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3N4C(=O)C)CC(CC5=O)(C)C
OpenEye OEToolkits 1.5.0CC(=O)N1c2ccccc2NC3=C(C1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC(C3)(C)C
CACTVS 3.341CC(=O)N1[CH](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15
OpenEye OEToolkits 1.5.0CC(=O)N1c2ccccc2NC3=C([C@@H]1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC(C3)(C)C
CACTVS 3.341CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15
FormulaC30 H29 Cl N2 O3
Name(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
ChEMBLCHEMBL512956
DrugBank
ZINCZINC000040395129
PDB chain3cso Chain B Residue 579 [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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PDB3cso 1,5-benzodiazepines, a novel class of hepatitis C virus polymerase nonnucleoside inhibitors.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		P197 R200 N316 C366 S368 L384 M414 Y415 Q446 Y448
Binding residue
(residue number reindexed from 1)		P194 R197 N313 C363 S365 L381 M411 Y412 Q443 Y445
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:3cso, PDBe:3cso, PDBj:3cso
PDBsum3cso
PubMed18852280
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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