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Structure paper

TitleThe identification of a novel lead class for phosphodiesterase 2 inhibition by fragment-based drug design.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 27, Page 5167-5171, Year 2017
Publish dateOct 10, 2017 (structure data deposition date)
AuthorsForster, A.B. / Abeywickrema, P. / Bunda, J. / Cox, C.D. / Cabalu, T.D. / Egbertson, M. / Fay, J. / Getty, K. / Hall, D. / Kornienko, M. ...Forster, A.B. / Abeywickrema, P. / Bunda, J. / Cox, C.D. / Cabalu, T.D. / Egbertson, M. / Fay, J. / Getty, K. / Hall, D. / Kornienko, M. / Lu, J. / Parthasarathy, G. / Reid, J. / Sharma, S. / Shipe, W.D. / Smith, S.M. / Soisson, S. / Stachel, S.J. / Su, H.P. / Wang, D. / Berger, R.
External linksBioorg. Med. Chem. Lett. / PubMed:29113762
MethodsX-ray diffraction
Resolution1.76 - 1.97 Å
Structure data

PDB-6b96:
Crystal Structure of PDE2 in complex with compound 16
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-6b97:
Crystal structure of PDE2 in complex with complex 9
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-6b98:
PDE2 in complex with compound 1
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-CZV:
6-chloro-N-{1-[4-(trifluoromethyl)phenyl]cyclopropyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-CZY:
6-chloro-1-methyl-N-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-D07:
6-chloro-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Source
  • homo sapiens (human)
KeywordsHYDROLASE / phosphodiesterase 2 / phosphodiesterase

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