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-Structure paper
Title | Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines. |
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Journal, issue, pages | Eur J Med Chem, Vol. 126, Page 1118-1128, Year 2016 |
Publish date | Aug 1, 2016 (structure data deposition date) |
Authors | Hylsova, 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 links | Eur J Med Chem / PubMed:28039837 |
Methods | X-ray diffraction |
Resolution | 2.4 Å |
Structure data | PDB-5lmk: |
Chemicals | ChemComp-6ZK: ChemComp-SGM: ChemComp-MG: ChemComp-HOH: |
Source |
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Keywords | TRANSFERASE / CDK2; cyclin A / cell cycle / inhibitor / complex |