Structure of PDB 5ezg Chain A Binding Site BS02

Receptor Information
>5ezg 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 ID5T4
InChIInChI=1S/C15H23N5O/c21-15(20-8-1-2-9-20)18-12-13-4-10-19(11-5-13)14-16-6-3-7-17-14/h3,6-7,13H,1-2,4-5,8-12H2,(H,18,21)
InChIKeyFCFQJWMZANDTQL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(NCC1CCN(CC1)c2ncccn2)N3CCCC3
OpenEye OEToolkits 2.0.4c1cnc(nc1)N2CCC(CC2)CNC(=O)N3CCCC3
FormulaC15 H23 N5 O
Name~{N}-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000263620405
PDB chain5ezg 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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PDB5ezg 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)		L76 V80 F114 T121 G124 L137 W138 E180 F184 F187
Binding residue
(residue number reindexed from 1)		L55 V59 F93 T100 G103 L116 W117 E159 F163 F166
Annotation score1
Binding affinityMOAD: Kd=12uM
PDBbind-CN: -logKd/Ki=4.92,Kd=12uM
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:5ezg, PDBe:5ezg, PDBj:5ezg
PDBsum5ezg
PubMed26806381
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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