Structure of PDB 3q3s Chain A Binding Site BS01

Receptor Information
>3q3s Chain A (length=194) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAV
LLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVT
RAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHEL
ATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGEN
Ligand information
Ligand IDO8B
InChIInChI=1S/C22H20N4O2/c1-15-7-10-18(11-8-15)26-24-19-12-9-17(13-20(19)25-26)23-22(27)14-28-21-6-4-3-5-16(21)2/h3-13H,14H2,1-2H3,(H,23,27)
InChIKeyLKAZLKLHUAIYCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)n2nc3ccc(cc3n2)NC(=O)COc4ccccc4C
CACTVS 3.370Cc1ccc(cc1)n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2
ACDLabs 12.01O=C(Nc1ccc2nn(nc2c1)c3ccc(cc3)C)COc4ccccc4C
FormulaC22 H20 N4 O2
Name2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamide
ChEMBLCHEMBL1612418
DrugBank
ZINCZINC000000843683
PDB chain3q3s Chain A Residue 217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q3s EthR from Mycobacterium tuberculosis in complex with compound BDM5683
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W103 I107 F110 F114 T121 W138 W145 T149 N176 N179 E180 L183 F184 W207
Binding residue
(residue number reindexed from 1)		W82 I86 F89 F93 T100 W117 W124 T128 N155 N158 E159 L162 F163 W186
Annotation score1
Binding affinityBindingDB: EC50=>10000nM
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:3q3s, PDBe:3q3s, PDBj:3q3s
PDBsum3q3s
PubMed
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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