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TitleRational Design, Synthesis, and Mechanism of (3 S ,4 R )-3-Amino-4-(difluoromethyl)cyclopent-1-ene-1-carboxylic Acid: Employing a Second-Deprotonation Strategy for Selectivity of Human Ornithine Aminotransferase over GABA Aminotransferase.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 144, Page 5629-5642, Year 2022
Publish dateJan 4, 2022 (structure data deposition date)
AuthorsZhu, W. / Butrin, A. / Melani, R.D. / Doubleday, P.F. / Ferreira, G.M. / Tavares, M.T. / Habeeb Mohammad, T.S. / Beaupre, B.A. / Kelleher, N.L. / Moran, G.R. ...Zhu, W. / Butrin, A. / Melani, R.D. / Doubleday, P.F. / Ferreira, G.M. / Tavares, M.T. / Habeeb Mohammad, T.S. / Beaupre, B.A. / Kelleher, N.L. / Moran, G.R. / Liu, D. / Silverman, R.B.
External linksJ. Am. Chem. Soc. / PubMed:35293728
MethodsX-ray diffraction
Resolution1.91 - 2.71 Å
Structure data

PDB-7ted:
Human Ornithine Aminotransferase cocrystallized with its inhibitor, (S,E)-3-amino-4-(fluoromethylene)cyclopent-1-ene-1-carboxylate
Method: X-RAY DIFFRACTION / Resolution: 2.63 Å

PDB-7tev:
Human Ornithine Aminotransferase cocrystallized with its inhibitor, (3S,4R)-3-amino-4-(difluoromethyl)cyclopent-1-ene-1-carboxylate
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-7tfp:
Human Ornithine Aminotransferase cocrystallized with its inhibitor, (1S,3S)-3-amino-4-(difluoromethylene)cyclopentane-1-carboxylic acid.
Method: X-RAY DIFFRACTION / Resolution: 2.71 Å

Chemicals

ChemComp-I1T:
(1S,3R,4S)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopentane-1-carboxylic acid

ChemComp-PLP:
PYRIDOXAL-5'-PHOSPHATE

ChemComp-HOH:
WATER

ChemComp-I2V:
(1S,3S,4S)-3-amino-4-(fluoromethyl)cyclopentane-1-carboxylic acid

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/Inhibitor / Human Ornithine Aminotransferase / hOAT / OAT / mechanism-based inhibitor / MBI / irreversible inhibitor / inactivator / TRANSFERASE / TRANSFERASE-Inhibitor complex

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