Structure of PDB 5mys Chain A Binding Site BS01

Receptor Information
>5mys Chain A (length=193) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAV
LLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVT
RAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHEL
ATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand IDYP6
InChIInChI=1S/C16H12FN3O2S/c17-11-4-3-5-12(8-11)22-9-15(21)20-16-19-14(10-23-16)13-6-1-2-7-18-13/h1-8,10H,9H2,(H,19,20,21)
InChIKeyNMSQSTANKRXRFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cccc(OCC(=O)Nc2scc(n2)c3ccccn3)c1
OpenEye OEToolkits 2.0.6c1ccnc(c1)c2csc(n2)NC(=O)COc3cccc(c3)F
FormulaC16 H12 F N3 O2 S
Name2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
ChEMBLCHEMBL1879649
DrugBank
ZINCZINC000003543629
PDB chain5mys 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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PDB5mys Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Resolution1.587 Å
Binding residue
(original residue number in PDB)		W103 G106 F110 W138 M142 W145 Y148 T149 N176 N179 F184 W207
Binding residue
(residue number reindexed from 1)		W82 G85 F89 W117 M121 W124 Y127 T128 N155 N158 F163 W186
Annotation score1
Binding affinityMOAD: ic50=50uM
PDBbind-CN: -logKd/Ki=4.30,IC50=50uM
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:5mys, PDBe:5mys, PDBj:5mys
PDBsum5mys
PubMed29018348
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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