Structure of PDB 3lkh Chain A Binding Site BS01

Receptor Information
>3lkh Chain A (length=554) [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
SVRAKLLSQGGRAAICGRYLFNWAVRTKLKLTPIPLDLSGWFVAGYSGGD
IYHS
Ligand information
Ligand IDLT6
InChIInChI=1S/C23H29FN2O4/c1-3-4-13-26(2)23(29)22-19(24)11-8-12-20(22)30-16-21(28)25-18(15-27)14-17-9-6-5-7-10-17/h5-12,18,27H,3-4,13-16H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyXFQXPLKWVDQXAD-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[CH](CO)Cc2ccccc2
OpenEye OEToolkits 1.7.0CCCCN(C)C(=O)c1c(cccc1F)OCC(=O)NC(Cc2ccccc2)CO
OpenEye OEToolkits 1.7.0CCCCN(C)C(=O)c1c(cccc1F)OCC(=O)N[C@@H](Cc2ccccc2)CO
CACTVS 3.352CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc2ccccc2
FormulaC23 H29 F N2 O4
Name2-(2-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy)-N-butyl-6-fluoro-N-methylbenzamide
ChEMBLCHEMBL1091916
DrugBank
ZINCZINC000049072695
PDB chain3lkh Chain A Residue 577 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3lkh Inhibitors of hepatitis C virus polymerase: synthesis and characterization of novel 2-oxy-6-fluoro-N-((S)-1-hydroxy-3-phenylpropan-2-yl)-benzamides.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		F193 Q194 Y195 S196 P197 S368 L384 M414 Y415 Y448 Y452 L466 W550 F551 G554
Binding residue
(residue number reindexed from 1)		F188 Q189 Y190 S191 P192 S363 L379 M409 Y410 Y443 Y447 L461 W541 F542 G545
Annotation score1
Binding affinityMOAD: ic50=0.8uM
PDBbind-CN: -logKd/Ki=6.10,IC50=0.8uM
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:3lkh, PDBe:3lkh, PDBj:3lkh
PDBsum3lkh
PubMed20219368
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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