Structure of PDB 5mwo Chain A Binding Site BS01

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 301 [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)		M102 W103 G106 I107 F110 Y148 T149 W207
Binding residue
(residue number reindexed from 1)		M81 W82 G85 I86 F89 Y127 T128 W186
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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