Structure of PDB 4mz4 Chain B Binding Site BS01

Receptor Information
>4mz4 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
FGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLV
NTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPI
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLGKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRAR
SVRAKLLSQGGRAAICGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYHSLS
Ligand information
Ligand ID2F3
InChIInChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
InChIKeyUZVPIJMLVISXHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc2c(cc1F)n(Cc3cc4ccccc4nc3Cl)c(C(O)=O)c2C5=CC=CNC5=O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1F)n(c(c2C3=CC=CNC3=O)C(=O)O)Cc4cc5ccccc5nc4Cl
ACDLabs 12.01O=C5NC=CC=C5c2c1cc(c(F)cc1n(c2C(=O)O)Cc3cc4ccccc4nc3Cl)C
FormulaC25 H17 Cl F N3 O3
Name1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
ChEMBLCHEMBL3092124
DrugBank
ZINCZINC000059150317
PDB chain4mz4 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mz4 Discovery of an irreversible HCV NS5B polymerase inhibitor.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		F193 R200 N316 D318 D319 C366 G410 M414 Y415 Q446 I447 Y448
Binding residue
(residue number reindexed from 1)		F188 R195 N311 D313 D314 C361 G405 M409 Y410 Q441 I442 Y443
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4mz4, PDBe:4mz4, PDBj:4mz4
PDBsum4mz4
PubMed24252545
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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