Structure of PDB 4mk7 Chain A Binding Site BS02

Receptor Information
>4mk7 Chain A (length=557) Species: 11105 (Hepatitis C virus (isolate BK)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGY
SGGDIYH
Ligand information
Ligand ID28O
InChIInChI=1S/C16H19NO2/c1-16(2,3)13-10-11(7-8-14(13)19-4)12-6-5-9-17-15(12)18/h5-10H,1-4H3,(H,17,18)
InChIKeyJFZKILSPVGSTPQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2C(c1cc(c(OC)cc1)C(C)(C)C)=CC=CN2
CACTVS 3.385COc1ccc(cc1C(C)(C)C)C2=CC=CNC2=O
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(ccc1OC)C2=CC=CNC2=O
FormulaC16 H19 N O2
Name3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one
ChEMBLCHEMBL2324313
DrugBank
ZINCZINC000095581193
PDB chain4mk7 Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mk7 Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R200 G410 M414 Y415 Y448
Binding residue
(residue number reindexed from 1)		R195 G405 M409 Y410 Y443
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.36,IC50=435nM
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:4mk7, PDBe:4mk7, PDBj:4mk7
PDBsum4mk7
PubMed24069953
UniProtP26663|POLG_HCVBK Genome polyprotein

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