Structure of PDB 5f0h Chain A Binding Site BS01

Receptor Information
>5f0h 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 ID5TC
InChIInChI=1S/C27H34N4O/c28-20-23-4-9-26(10-5-23)31-18-14-22(15-19-31)8-13-27(32)29-21-24-6-11-25(12-7-24)30-16-2-1-3-17-30/h4-7,9-12,22H,1-3,8,13-19,21H2,(H,29,32)
InChIKeyJAVRLGIYSMGJKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc3)N4CCCCC4
OpenEye OEToolkits 2.0.4c1cc(ccc1CNC(=O)CCC2CCN(CC2)c3ccc(cc3)C#N)N4CCCCC4
FormulaC27 H34 N4 O
Name3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide
ChEMBL
DrugBank
ZINCZINC000263620585
PDB chain5f0h 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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PDB5f0h A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		L76 V80 L87 M102 F110 W138 M142 W145 Y148 N176 N179 F184 W207
Binding residue
(residue number reindexed from 1)		L55 V59 L66 M81 F89 W117 M121 W124 Y127 N155 N158 F163 W186
Annotation score1
Binding affinityMOAD: ic50=33uM
PDBbind-CN: -logKd/Ki=4.48,IC50=33uM
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:5f0h, PDBe:5f0h, PDBj:5f0h
PDBsum5f0h
PubMed26806381
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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