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Structure paper

TitleApplication of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 5673-5698, Year 2017
Publish dateDec 12, 2016 (structure data deposition date)
AuthorsHelal, C.J. / Arnold, E.P. / Boyden, T.L. / Chang, C. / Chappie, T.A. / Fennell, K.F. / Forman, M.D. / Hajos, M. / Harms, J.F. / Hoffman, W.E. ...Helal, C.J. / Arnold, E.P. / Boyden, T.L. / Chang, C. / Chappie, T.A. / Fennell, K.F. / Forman, M.D. / Hajos, M. / Harms, J.F. / Hoffman, W.E. / Humphrey, J.M. / Kang, Z. / Kleiman, R.J. / Kormos, B.L. / Lee, C.W. / Lu, J. / Maklad, N. / McDowell, L. / Mente, S. / O'Connor, R.E. / Pandit, J. / Piotrowski, M. / Schmidt, A.W. / Schmidt, C.J. / Ueno, H. / Verhoest, P.R. / Yang, E.X.
External linksJ. Med. Chem. / PubMed:28574706
MethodsX-ray diffraction
Resolution1.75 - 2.38 Å
Structure data

PDB-5u7d:
PDE2 catalytic domain complexed with inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-5u7i:
PDE2 catalytic domain complexed with inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5u7j:
PDE2 catalytic domain complexed with inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5u7k:
PDE2 catalytic domain complexed with inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.06 Å

PDB-5u7l:
PDE2 catalytic domain complexed with inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

Chemicals

ChemComp-19F:
2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one / inhibitor*YM

ChemComp-ZN:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-7XS:
4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine

ChemComp-7XV:
5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine

ChemComp-7Y1:
3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine

ChemComp-CL:
Unknown entry

ChemComp-7Y4:
(3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine

Source
  • homo sapiens (human)
KeywordsHydrolase/Hydrolase Inhibitor / PDE2 / SBDD / inhibitor / phosphodiesterase / Hydrolase-Hydrolase Inhibitor complex

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