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TitleTurnover and Inactivation Mechanisms for ( S )-3-Amino-4,4-difluorocyclopent-1-enecarboxylic Acid, a Selective Mechanism-Based Inactivator of Human Ornithine Aminotransferase.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 143, Page 8689-8703, Year 2021
Publish dateFeb 1, 2021 (structure data deposition date)
AuthorsShen, S. / Butrin, A. / Doubleday, P.F. / Melani, R.D. / Beaupre, B.A. / Tavares, M.T. / Ferreira, G.M. / Kelleher, N.L. / Moran, G.R. / Liu, D. / Silverman, R.B.
External linksJ. Am. Chem. Soc. / PubMed:34097381
MethodsX-ray diffraction
Resolution1.79 - 1.96 Å
Structure data

PDB-7lk0:
Ornithine Aminotransferase (OAT) cocrystallized with its potent inhibitor - (S)-3-amino-4,4-difluorocyclopent-1-enecarboxylic acid (SS-1-148)
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-7lk1:
Ornithine Aminotransferase (OAT) with its potent inhibitor - (S)-3-amino-4,4-difluorocyclopent-1-enecarboxylic acid (SS-1-148) - 1 Hour Soaking
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

Chemicals

ChemComp-Y3D:
(1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-Y37:
(1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Ornithine Aminotransferase / OAT / aminotransferase / inhibitor / inactivator / SS-1-148 / soaking

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