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Structure paper

TitleStructure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.
Journal, issue, pagesACS Med Chem Lett, Vol. 4, Page 37-40, Year 2013
Publish dateAug 1, 2012 (structure data deposition date)
AuthorsTuttle, J.B. / Anderson, M. / Bechle, B.M. / Campbell, B.M. / Chang, C. / Dounay, A.B. / Evrard, E. / Fonseca, K.R. / Gan, X. / Ghosh, S. ...Tuttle, J.B. / Anderson, M. / Bechle, B.M. / Campbell, B.M. / Chang, C. / Dounay, A.B. / Evrard, E. / Fonseca, K.R. / Gan, X. / Ghosh, S. / Horner, W. / James, L.C. / Kim, J.Y. / McAllister, L.A. / Pandit, J. / Parikh, V.D. / Rago, B.J. / Salafia, M.A. / Strick, C.A. / Zawadzke, L.E. / Verhoest, P.R.
External linksACS Med Chem Lett / PubMed:24900560
MethodsX-ray diffraction
Resolution2.1 - 2.43 Å
Structure data

PDB-4ge4:
Kynurenine Aminotransferase II Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.41 Å

PDB-4ge7:
Kynurenine Aminotransferase II Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4ge9:
Kynurenine Aminotransferase II Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.43 Å

Chemicals

ChemComp-0KE:
(5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate

ChemComp-HOH:
WATER

ChemComp-0K5:
(5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate

ChemComp-0L0:
(4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Aminotransferase / irreversible inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex

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