Significance of Water Molecules in the Inhibition of Cylin-Dependent Kinase 2 and 5 Complexes

@article{Zhang2007SignificanceOW,
  title={Significance of Water Molecules in the Inhibition of Cylin-Dependent Kinase 2 and 5 Complexes},
  author={Bing Zhang and Vincent B. C. Tan and Kian Meng Lim and Tong Earn Tay},
  journal={Journal of chemical information and modeling},
  year={2007},
  volume={47 5},
  pages={1877-85}
}
Interest in CDK2 and CDK5 has stemmed mainly from their association with cancer and neuronal migration or differentiation related diseases and the need to design selective inhibitors for these kinases. In the present paper, eight Molecular Dynamics (MD) simulations are carried out to examine the importance of structure and dynamics of water in the active site of both CDK2 and CDK5 complexes with roscovitine and indirubin analogues. Together with previous results, the current work shows a highly… CONTINUE READING

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