Structure of PDB 5f1j Chain A Binding Site BS02

Receptor Information
>5f1j Chain A (length=194) 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
ATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGEN
Ligand information
Ligand ID5TO
InChIInChI=1S/C12H21NO/c14-12(13-9-3-4-10-13)8-7-11-5-1-2-6-11/h11H,1-10H2
InChIKeyQNSQANVPHXTUQU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4C1CCC(C1)CCC(=O)N2CCCC2
CACTVS 3.385O=C(CCC1CCCC1)N2CCCC2
FormulaC12 H21 N O
Name3-cyclopentyl-1-pyrrolidin-1-yl-propan-1-one
ChEMBLCHEMBL4069377
DrugBank
ZINCZINC000005897026
PDB chain5f1j 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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PDB5f1j A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Resolution1.631 Å
Binding residue
(original residue number in PDB)		F114 G124 R128 W138 E180 F184
Binding residue
(residue number reindexed from 1)		F93 G103 R107 W117 E159 F163
Annotation score1
Binding affinityMOAD: Kd=12uM
PDBbind-CN: -logKd/Ki=4.92,Kd=12uM
BindingDB: Kd=1.2e+4nM
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:5f1j, PDBe:5f1j, PDBj:5f1j
PDBsum5f1j
PubMed26806381
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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