Structure of PDB 3q0u Chain A Binding Site BS01

Receptor Information
>3q0u Chain A (length=194) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAV
LLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVT
RAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHEL
ATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGEN
Ligand information
Ligand IDLL3
InChIInChI=1S/C19H19N3O2S/c23-17(13-14-5-2-1-3-6-14)22-10-8-15(9-11-22)19-20-18(21-24-19)16-7-4-12-25-16/h1-7,12,15H,8-11,13H2
InChIKeyFNAMKJFTCMWMKP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(=O)N2CCC(CC2)c3nc(no3)c4cccs4
CACTVS 3.370O=C(Cc1ccccc1)N2CCC(CC2)c3onc(n3)c4sccc4
ACDLabs 12.01O=C(N3CCC(c1onc(n1)c2sccc2)CC3)Cc4ccccc4
FormulaC19 H19 N3 O2 S
Name2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
ChEMBLCHEMBL1773785
DrugBank
ZINC
PDB chain3q0u Chain A Residue 217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q0u Design, synthesis and optimization of new EthR inhibitors. A new alternative approach to fight tuberculosis by boosting ethionamide
Resolution1.7 Å
Binding residue
(original residue number in PDB)		M102 W103 G106 I107 F110 M142 Y148 T149 N176 N179 E180
Binding residue
(residue number reindexed from 1)		M81 W82 G85 I86 F89 M121 Y127 T128 N155 N158 E159
Annotation score1
Binding affinityBindingDB: IC50=5600nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0005515 protein binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:0046677 response to antibiotic
Cellular Component
GO:0005829 cytosol

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Biological Process
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Cellular Component
External links
PDB RCSB:3q0u, PDBe:3q0u, PDBj:3q0u
PDBsum3q0u
PubMed
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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