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Structure paper

TitleStructure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.
Journal, issue, pagesACS Med Chem Lett, Vol. 9, Page 815-820, Year 2018
Publish dateApr 5, 2018 (structure data deposition date)
AuthorsStachel, S.J. / Berger, R. / Nomland, A.B. / Ginnetti, A.T. / Paone, D.V. / Wang, D. / Puri, V. / Lange, H. / Drott, J. / Lu, J. ...Stachel, S.J. / Berger, R. / Nomland, A.B. / Ginnetti, A.T. / Paone, D.V. / Wang, D. / Puri, V. / Lange, H. / Drott, J. / Lu, J. / Marcus, J. / Dwyer, M.P. / Suon, S. / Uslaner, J.M. / Smith, S.M.
External linksACS Med Chem Lett / PubMed:30128073
MethodsX-ray diffraction
Resolution1.54 - 1.69 Å
Structure data

PDB-6cyb:
PDE2 in complex with compound 7
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-6cyc:
PDE2 in complex with compound 5
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-6cyd:
PDE2 in complex with compound 7
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-FKV:
3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione

ChemComp-HOH:
WATER

ChemComp-FKJ:
3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione

ChemComp-FKG:
3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / PDE2 / inhibition / structure-guided design / HYDROLASE-HYDROLASE INHIBITOR complex

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