Structure of PDB 5f0c Chain A Binding Site BS01

Receptor Information
>5f0c Chain A (length=193) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAV
LLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVT
RAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHEL
ATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand ID5TE
InChIInChI=1S/C19H28N2O/c22-19(12-11-16-7-2-3-8-16)20-17-9-6-10-18(15-17)21-13-4-1-5-14-21/h6,9-10,15-16H,1-5,7-8,11-14H2,(H,20,22)
InChIKeyICGIQDRKVXQXTR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)N2CCCCC2)NC(=O)CCC3CCCC3
CACTVS 3.385O=C(CCC1CCCC1)Nc2cccc(c2)N3CCCCC3
FormulaC19 H28 N2 O
Name3-cyclopentyl-~{N}-(3-piperidin-1-ylphenyl)propanamide
ChEMBL
DrugBank
ZINCZINC000065665496
PDB chain5f0c 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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PDB5f0c A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		F110 F114 W145 Y148 T149 N176 N179 E180 L183 W207
Binding residue
(residue number reindexed from 1)		F89 F93 W124 Y127 T128 N155 N158 E159 L162 W186
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:5f0c, PDBe:5f0c, PDBj:5f0c
PDBsum5f0c
PubMed26806381
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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