Structure of PDB 3skh Chain B Binding Site BS01

Receptor Information
>3skh Chain B (length=558) 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
FGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLV
NTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPI
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLGKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRAR
SVRAKLLSQGGRAAICGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYHS
Ligand information
Ligand ID058
InChIInChI=1S/C22H15ClFNO2/c23-15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)24)21(22(26)27)25(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,26,27)
InChIKeyIOOYKINARCKSEF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1c4ccccc4F
ACDLabs 12.01Fc4ccccc4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O)O)c4ccccc4F)Cl
FormulaC22 H15 Cl F N O2
Name1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
ChEMBLCHEMBL1825211
DrugBank
ZINCZINC000072183032
PDB chain3skh Chain B Residue 577 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3skh I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		C366 G410 M414 I447 Y448
Binding residue
(residue number reindexed from 1)		C361 G405 M409 I442 Y443
Annotation score1
Binding affinityMOAD: ic50=0.9uM
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:3skh, PDBe:3skh, PDBj:3skh
PDBsum3skh
PubMed21840715
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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