Structure of PDB 3q0v Chain B Binding Site BS01

Receptor Information
>3q0v Chain B (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 IDLL4
InChIInChI=1S/C17H23N3O2S/c1-12(2)5-6-15(21)20-9-7-13(8-10-20)17-18-16(19-22-17)14-4-3-11-23-14/h3-4,11-13H,5-10H2,1-2H3
InChIKeyQWPAQBJBWLSPSH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)CCC(=O)N1CCC(CC1)c2nc(no2)c3cccs3
ACDLabs 12.01O=C(N3CCC(c1onc(n1)c2sccc2)CC3)CCC(C)C
CACTVS 3.370CC(C)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3
FormulaC17 H23 N3 O2 S
Name4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one
ChEMBLCHEMBL1773953
DrugBank
ZINCZINC000071329339
PDB chain3q0v Chain B Residue 217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3q0v Design, synthesis and optimization of new EthR inhibitors. A new alternative approach to fight tuberculosis by boosting ethionamide
Resolution1.95 Å
Binding residue
(original residue number in PDB)		M102 G106 I107 F110 M142 Y148 T149 N176 N179 W207
Binding residue
(residue number reindexed from 1)		M81 G85 I86 F89 M121 Y127 T128 N155 N158 W186
Annotation score1
Binding affinityBindingDB: IC50=900nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3q0v, PDBe:3q0v, PDBj:3q0v
PDBsum3q0v
PubMed
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

[Back to BioLiP]