Structure of PDB 7ngs Chain A Binding Site BS01

Receptor Information
>7ngs Chain A (length=193) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAV
LLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVT
RAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHEL
ATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand IDUB5
InChIInChI=1S/C12H24N2O/c1-3-4-5-8-13-12(15)14-9-6-11(2)7-10-14/h11H,3-10H2,1-2H3,(H,13,15)
InChIKeyZVWQTTCMILVTNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCNC(=O)N1CCC(CC1)C
CACTVS 3.385CCCCCNC(=O)N1CCC(C)CC1
FormulaC12 H24 N2 O
Name4-methyl-~{N}-pentyl-piperidine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7ngs Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ngs Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G106 I107 F110 F114 M142 T149 N176 N179 F184 W207
Binding residue
(residue number reindexed from 1)		G85 I86 F89 F93 M121 T128 N155 N158 F163 W186
Annotation score1
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:7ngs, PDBe:7ngs, PDBj:7ngs
PDBsum7ngs
PubMed
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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