Structure of PDB 3g1m Chain A Binding Site BS01

Receptor Information
>3g1m 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 IDRF3
InChIInChI=1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2
InChIKeySJEVDMFUHCVNPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C(Cc1sccc1)N2CCC(CC2)c3onc(n3)c4sccc4
OpenEye OEToolkits 1.5.0c1cc(sc1)CC(=O)N2CCC(CC2)c3nc(no3)c4cccs4
ACDLabs 10.04O=C(N3CCC(c1onc(n1)c2sccc2)CC3)Cc4sccc4
FormulaC17 H17 N3 O2 S2
Name1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine
ChEMBLCHEMBL1235660
DrugBankDB08471
ZINC
PDB chain3g1m 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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PDB3g1m Synthetic EthR inhibitors boost antituberculous activity of ethionamide.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L87 M102 G106 F110 M142 Y148 T149 N176 N179 E180
Binding residue
(residue number reindexed from 1)		L66 M81 G85 F89 M121 Y127 T128 N155 N158 E159
Annotation score1
Binding affinityMOAD: ic50=0.522uM
PDBbind-CN: -logKd/Ki=6.30,IC50=0.5uM
BindingDB: IC50=500nM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3g1m, PDBe:3g1m, PDBj:3g1m
PDBsum3g1m
PubMed19412174
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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