Structure of PDB 5f04 Chain A Binding Site BS01

Receptor Information
>5f04 Chain A (length=191) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLL
TLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRA
GQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELAT
ALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand ID5TB
InChIInChI=1S/C20H31N3O/c1-21-15-18-7-10-19(11-8-18)22-13-4-14-23(16-22)20(24)12-9-17-5-2-3-6-17/h7-8,10-11,17,21H,2-6,9,12-16H2,1H3
InChIKeyFGLHMHLKBALILM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.4		CNCc1ccc(cc1)N2CCCN(C2)C(=O)CCC3CCCC3
FormulaC20 H31 N3 O
Name3-cyclopentyl-1-[3-[4-(methylaminomethyl)phenyl]-1,3-diazinan-1-yl]propan-1-one
ChEMBL
DrugBank
ZINCZINC000263620411
PDB chain5f04 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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PDB5f04 A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		F110 F114 T121 Q125 M142 Y148 T149 N176 N179 E180 L183 F184 W207
Binding residue
(residue number reindexed from 1)		F87 F91 T98 Q102 M119 Y125 T126 N153 N156 E157 L160 F161 W184
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:5f04, PDBe:5f04, PDBj:5f04
PDBsum5f04
PubMed26806381
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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