Structure of PDB 7ngj Chain A Binding Site BS01

Receptor Information
>7ngj 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 IDUAT
InChIInChI=1S/C14H20N2O/c1-12-7-9-16(10-8-12)14(17)15-11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,15,17)
InChIKeyACFQCOHGQYWPEA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC1CCN(CC1)C(=O)NCc2ccccc2
FormulaC14 H20 N2 O
Name4-methyl-~{N}-(phenylmethyl)piperidine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7ngj Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ngj Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
Resolution1.89 Å
Binding residue
(original residue number in PDB)		I107 F110 M142 Y148 T149 N176 N179 E180
Binding residue
(residue number reindexed from 1)		I86 F89 M121 Y127 T128 N155 N158 E159
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:7ngj, PDBe:7ngj, PDBj:7ngj
PDBsum7ngj
PubMed
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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