Hydration of the CDK2 active site. Molecular dynamics study.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F02%3A00007227" target="_blank" >RIV/00216224:14310/02:00007227 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Hydration of the CDK2 active site. Molecular dynamics study.
Original language 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.
Czech name
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Czech description
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Publication year
2002
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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