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TitleRelative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds.
Journal, issue, pagesJ Phys Chem Lett, Vol. 10, Page 2244-2249, Year 2019
Publish dateMar 14, 2019 (structure data deposition date)
AuthorsTatum, N.J. / Duarte, F. / Kamerlin, S.C.L. / Pohl, E.
External linksJ Phys Chem Lett / PubMed:30965004
MethodsX-ray diffraction
Resolution1.8 Å
Structure data

PDB-6r1p:
EthR ligand complex
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6r1s:
EthR ligand complex
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-JPH:
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one

ChemComp-HOH:
WATER

ChemComp-JPK:
2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsDNA BINDING PROTEIN / Transcriptional regulator Tuberculosis TetR Inhibitor

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