Structure of PDB 7ngi Chain A Binding Site BS01

Receptor Information
>7ngi 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 IDU9T
InChIInChI=1S/C15H21FN2O/c1-12-7-10-18(11-8-12)15(19)17-9-6-13-4-2-3-5-14(13)16/h2-5,12H,6-11H2,1H3,(H,17,19)
InChIKeyZOWZHYQKQARZGD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC1CCN(CC1)C(=O)NCCc2ccccc2F
FormulaC15 H21 F N2 O
Name~{N}-[2-(2-fluorophenyl)ethyl]-4-methyl-piperidine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7ngi 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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PDB7ngi Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W103 G106 F110 W145 Y148 T149 N176 N179 E180 F184 W207
Binding residue
(residue number reindexed from 1)		W82 G85 F89 W124 Y127 T128 N155 N158 E159 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:7ngi, PDBe:7ngi, PDBj:7ngi
PDBsum7ngi
PubMed
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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