Structure of PDB 2who Chain A Binding Site BS03

Receptor Information
>2who Chain A (length=531) Species: 11105 (Hepatitis C virus (isolate BK)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPE
KGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQR
VEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEAR
QAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAS
AACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPP
GDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETA
RHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGA
CYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVW
RHRARSVRARLLSQGGRAATCGKYLFNWAVK
Ligand information
Ligand IDVGI
InChIInChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
InChIKeyJZCUVYNOSDWORZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc1cccc(c1)N4C(=O)c3cccc2c(ccc(c23)C4=O)NCCO
OpenEye OEToolkits 1.6.1c1cc(cc(c1)Br)N2C(=O)c3cccc4c3c(ccc4NCCO)C2=O
CACTVS 3.352OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c4cccc(Br)c4
FormulaC20 H15 Br N2 O3
Name2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione
ChEMBLCHEMBL559638
DrugBankDB08701
ZINCZINC000003087488
PDB chain2who Chain A Residue 1534 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2who Identification and biological evaluation of a series of 1H-benzo[de]isoquinoline-1,3(2H)-diones as hepatitis C virus NS5B polymerase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R422 M423 R501 W528
Binding residue
(residue number reindexed from 1)		R422 M423 R501 W528
Annotation score1
Binding affinityMOAD: ic50=0.02uM
PDBbind-CN: -logKd/Ki=7.70,IC50=20nM
BindingDB: IC50=20nM,EC50=7100nM
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:2who, PDBe:2who, PDBj:2who
PDBsum2who
PubMed19877603
UniProtP26663|POLG_HCVBK Genome polyprotein

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