Structure of PDB 5f27 Chain A Binding Site BS01

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 301 [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)		F110 T121 M142 W145 I146 N176 E180 L183
Binding residue
(residue number reindexed from 1)		F83 T94 M115 W118 I119 N149 E153 L156
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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