Structure of PDB 3u4o Chain A Binding Site BS01

Receptor Information
>3u4o Chain A (length=563) 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
SGGDIYHSLSRAR
Ligand information
Ligand ID08E
InChIInChI=1S/C20H15ClN4O3/c21-12-3-4-15-14(9-12)17(13-2-1-6-24-19(13)26)18(20(27)28)25(15)10-11-5-7-23-16(22)8-11/h1-9H,10H2,(H2,22,23)(H,24,26)(H,27,28)
InChIKeyXPHRQEMVNFKEIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1cc(Cn2c3ccc(Cl)cc3c(C4=CC=CNC4=O)c2C(O)=O)ccn1
OpenEye OEToolkits 1.7.2c1cc2c(cc1Cl)c(c(n2Cc3ccnc(c3)N)C(=O)O)C4=CC=CNC4=O
ACDLabs 12.01O=C4NC=CC=C4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccnc(N)c3
FormulaC20 H15 Cl N4 O3
Name1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
ChEMBLCHEMBL1821949
DrugBank
ZINCZINC000072177690
PDB chain3u4o Chain A Residue 579 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u4o II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		N316 C366 L384 G410 M414 Y415 Q446 I447 Y448
Binding residue
(residue number reindexed from 1)		N311 C361 L379 G405 M409 Y410 Q441 I442 Y443
Annotation score1
Binding affinityMOAD: ic50=0.053uM
PDBbind-CN: -logKd/Ki=7.28,IC50=53nM
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:3u4o, PDBe:3u4o, PDBj:3u4o
PDBsum3u4o
PubMed22104146
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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