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Structure paper

TitleRational Optimization of Mechanism-Based Inhibitors through Determination of the Microscopic Rate Constants of Inactivation.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 139, Page 7132-7135, Year 2017
Publish dateSep 20, 2016 (structure data deposition date)
AuthorsEiden, C.G. / Maize, K.M. / Finzel, B.C. / Lipscomb, J.D. / Aldrich, C.C.
External linksJ. Am. Chem. Soc. / PubMed:28510452
MethodsX-ray diffraction
Resolution1.8 Å
Structure data

PDB-5te2:
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a mechanism-based inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-7B9:
[5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-HOH:
WATER

Source
  • mycobacterium bovis (strain atcc baa-935 / af2122/97) (bacteria)
KeywordsTransferase/Transferase inhibitor / Inhibitor complex / transaminase / PLP / Transferase / Transferase-inhibitor complex / mechanism-based inhibitor / Transferase-Transferase inhibitor complex

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