Structure of PDB 6hoe Chain A Binding Site BS01

Receptor Information
>6hoe Chain A (length=187) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLL
TLLDRVVNQADMALQTLAENDRENMWRTGINVFFETFGSHKAVTRAGQAA
RATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNL
MNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand IDGH2
InChIInChI=1S/C17H17F3N2O3S/c1-2-25-15(23)9-14-22-13(10-26-14)11-3-5-12(6-4-11)16(24)21-8-7-17(18,19)20/h3-6,10H,2,7-9H2,1H3,(H,21,24)
InChIKeyBTOQSHVHCYLPJO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)Cc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F
CACTVS 3.385CCOC(=O)Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F
FormulaC17 H17 F3 N2 O3 S
Nameethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylcarbamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate
ChEMBL
DrugBank
ZINC
PDB chain6hoe 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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PDB6hoe A comprehensive analysis of the protein-ligand interactions in crystal structures of Mycobacterium tuberculosis EthR.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M102 W103 G106 I107 F110 W138 Y148 T149 N176 N179 E180 W207
Binding residue
(residue number reindexed from 1)		M75 W76 G79 I80 F83 W111 Y121 T122 N149 N152 E153 W180
Annotation score1
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:6hoe, PDBe:6hoe, PDBj:6hoe
PDBsum6hoe
PubMed30553830
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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