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TitleExplicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.
Journal, issue, pagesEur J Med Chem, Vol. 126, Page 1118-1128, Year 2016
Publish dateAug 1, 2016 (structure data deposition date)
AuthorsHylsova, M. / Carbain, B. / Fanfrlik, J. / Musilova, L. / Haldar, S. / Kopruluoglu, C. / Ajani, H. / Brahmkshatriya, P.S. / Jorda, R. / Krystof, V. ...Hylsova, M. / Carbain, B. / Fanfrlik, J. / Musilova, L. / Haldar, S. / Kopruluoglu, C. / Ajani, H. / Brahmkshatriya, P.S. / Jorda, R. / Krystof, V. / Hobza, P. / Echalier, A. / Paruch, K. / Lepsik, M.
External linksEur J Med Chem / PubMed:28039837
MethodsX-ray diffraction
Resolution2.4 Å
Structure data

PDB-5lmk:
Structure of phopsho-CDK2-cyclin A in complex with an ATP-competitive inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-6ZK:
4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide

ChemComp-SGM:
MONOTHIOGLYCEROL

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / CDK2; cyclin A / cell cycle / inhibitor / complex

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