Structure of PDB 6ho5 Chain A Binding Site BS01

Receptor Information
>6ho5 Chain A (length=190) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLT
LLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAG
QAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATA
LNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand IDGH8
InChIInChI=1S/C30H32N2O3/c1-21(2)32-16-14-30(15-17-32)19-27(33)26-18-25(12-13-28(26)35-30)23-8-10-24(11-9-23)29(34)31-20-22-6-4-3-5-7-22/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,31,34)
InChIKeyZNZGCTIEADJNIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(C)N1CCC2(CC1)CC(=O)c3cc(ccc3O2)c4ccc(cc4)C(=O)NCc5ccccc5
FormulaC30 H32 N2 O3
Name4-(4-oxidanylidene-1'-propan-2-yl-spiro[3~{H}-chromene-2,4'-piperidine]-6-yl)-~{N}-(phenylmethyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain6ho5 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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PDB6ho5 A comprehensive analysis of the protein-ligand interactions in crystal structures of Mycobacterium tuberculosis EthR.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L87 M102 W103 G106 F110 F114 W138 W145 Y148 T149 V152 E156 N176 N179 E180 F184 W207
Binding residue
(residue number reindexed from 1)		L63 M78 W79 G82 F86 F90 W114 W121 Y124 T125 V128 E132 N152 N155 E156 F160 W183
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:6ho5, PDBe:6ho5, PDBj:6ho5
PDBsum6ho5
PubMed30553830
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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