Structure of PDB 6r1s Chain A Binding Site BS01

Receptor Information
>6r1s Chain A (length=193) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVL
LTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTR
AGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELA
TALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGEN
Ligand information
Ligand IDJPK
InChIInChI=1S/C21H24N4O3/c1-14-3-2-4-15(9-14)10-20(26)22-13-17-11-21(27)25-19(23-17)12-18(24-25)16-5-7-28-8-6-16/h2-4,9,11-12,16,27H,5-8,10,13H2,1H3,(H,22,26)
InChIKeyWQHBERINDYVLKU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1)CC(=O)NCc2cc(n3c(n2)cc(n3)C4CCOCC4)O
CACTVS 3.385Cc1cccc(CC(=O)NCc2cc(O)n3nc(cc3n2)C4CCOCC4)c1
FormulaC21 H24 N4 O3
Name2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide
ChEMBL
DrugBank
ZINCZINC000100769356
PDB chain6r1s 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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PDB6r1s Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W103 G106 I107 F110 F114 W138 M142 W145 Y148 T149 N176 E180 L183 W207
Binding residue
(residue number reindexed from 1)		W81 G84 I85 F88 F92 W116 M120 W123 Y126 T127 N154 E158 L161 W185
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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Cellular Component
External links
PDB RCSB:6r1s, PDBe:6r1s, PDBj:6r1s
PDBsum6r1s
PubMed30965004
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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