Structure of PDB 7ngn Chain A Binding Site BS01

Receptor Information
>7ngn 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 IDUA8
InChIInChI=1S/C14H26N2O/c1-12-8-10-16(11-9-12)14(17)15-13-6-4-2-3-5-7-13/h12-13H,2-11H2,1H3,(H,15,17)
InChIKeyRBBIAFZDUSBCMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC1CCN(CC1)C(=O)NC2CCCCCC2
FormulaC14 H26 N2 O
Name~{N}-cycloheptyl-4-methyl-piperidine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7ngn Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ngn Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
Resolution1.55 Å
Binding residue
(original residue number in PDB)		F110 W138 M142 W145 Y148 T149 N176 N179
Binding residue
(residue number reindexed from 1)		F89 W117 M121 W124 Y127 T128 N155 N158
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:7ngn, PDBe:7ngn, PDBj:7ngn
PDBsum7ngn
PubMed
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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