Hydration of the CDK2 active site. Molecular dynamics study.
| Authors | |
|---|---|
| Year of publication | 2002 |
| Type | Article in Proceedings |
| Conference | Watoc'02 Book of Abstracts |
| MU Faculty or unit | |
| Citation | |
| Field | Biophysics |
| Keywords | Molecular dynamics; hydration; cyclin dependent kinase; |
| Description | The structural, dynamical, and functional importance of water molecules for biomolecular structure and recognition is well-known. Water contributes significantly to the stability of biomacromolecules and plays a crucial role in molecular association. X-ray crystallography, NMR spectroscopy, and neutron diffraction are typical experimental methods to analyze presence of water molecules at atomic level. In absence of high-resolution experimental data, theoretical studies, such as molecular dynamics simulations, represent complementary methods to locate water positions and understand the dynamics and energetics of these water molecules. Water molecules behavior based on results of molecular dynamics simulations of the enzyme cyclin-dependent kinase cdk2 and its complexes with natural substrate (ATP) and two inhibitors (roscovitine, isopentenyladenine) was discussed. Enzyme cdk2 plays an important role in the cell cycle. The inhibitors of this enzyme are potential anticancer therapeutics. The results of MD study show the substrate dependent and independent positions in the cdk2 that can be solvated. The interaction energy of these water molecules with protein and with substrate was discussed. |
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