Structure of PDB 3g1o Chain A Binding Site BS01

Receptor Information
>3g1o 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 IDRF1
InChIInChI=1S/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeyMETBQPRXNZHZMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)OC(=O)N1CCC(CC1)c2onc(n2)c3sccc3
ACDLabs 10.04O=C(OC(C)(C)C)N3CCC(c1onc(n1)c2sccc2)CC3
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N1CCC(CC1)c2nc(no2)c3cccs3
FormulaC16 H21 N3 O3 S
Nametert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
ChEMBL
DrugBankDB08469
ZINCZINC000053683175
PDB chain3g1o Chain A Residue 237 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g1o Synthetic EthR inhibitors boost antituberculous activity of ethionamide.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		M102 W103 G106 I107 F110 W145 T149 N176 N179 E180 L183 W207
Binding residue
(residue number reindexed from 1)		M81 W82 G85 I86 F89 W124 T128 N155 N158 E159 L162 W186
Annotation score1
Binding affinityMOAD: ic50=38uM
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:3g1o, PDBe:3g1o, PDBj:3g1o
PDBsum3g1o
PubMed19412174
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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