Structure of PDB 5f27 Chain A Binding Site BS02

Receptor Information
>5f27 Chain A (length=187) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLL
TLLDRVVNQADMALQTLAENDRENMWRTGINVFFETFGSHKAVTRAGQAA
RATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNL
MNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand ID5TT
InChIInChI=1S/C13H20N2/c1-14-11-12-5-7-13(8-6-12)15-9-3-2-4-10-15/h5-8,14H,2-4,9-11H2,1H3
InChIKeyABHBNGLDUNAXSR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.4		CNCc1ccc(cc1)N2CCCCC2
FormulaC13 H20 N2
Name~{N}-methyl-1-(4-piperidin-1-ylphenyl)methanamine
ChEMBLCHEMBL4096606
DrugBank
ZINCZINC000003880952
PDB chain5f27 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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PDB5f27 A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Resolution1.684 Å
Binding residue
(original residue number in PDB)		G106 F110 Y148 W207
Binding residue
(residue number reindexed from 1)		G79 F83 Y121 W180
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.00,IC50>100uM
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:5f27, PDBe:5f27, PDBj:5f27
PDBsum5f27
PubMed26806381
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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