Structure of PDB 5mwo Chain A Binding Site BS02

Receptor Information
>5mwo 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 IDJ6W
InChIInChI=1S/C10H10OS/c1-7-2-3-10-8(4-7)5-9(6-11)12-10/h2-5,11H,6H2,1H3
InChIKeyNPSSZIBANMLQHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2sc(CO)cc2c1
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)cc(s2)CO
FormulaC10 H10 O S
Name(5-methyl-1-benzothiophen-2-yl)methanol
ChEMBL
DrugBank
ZINCZINC000002563904
PDB chain5mwo 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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PDB5mwo Fragment Screening against the EthR-DNA Interaction by Native Mass Spectrometry.
Resolution1.962 Å
Binding residue
(original residue number in PDB)		F110 W138 M142 W145 N179 E180
Binding residue
(residue number reindexed from 1)		F89 W117 M121 W124 N158 E159
Annotation score1
Binding affinityMOAD: ic50=0.19mM
PDBbind-CN: -logKd/Ki=3.21,IC50=610uM
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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Biological Process
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Cellular Component
External links
PDB RCSB:5mwo, PDBe:5mwo, PDBj:5mwo
PDBsum5mwo
PubMed28513917
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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