Detailed Information on Publication Record
2002
Hydration of the CDK2 active site. Molecular dynamics study.
KŘÍŽ, Zdeněk, Michal OTYEPKA and Jaroslav KOČABasic information
Original name
Hydration of the CDK2 active site. Molecular dynamics study.
Authors
KŘÍŽ, Zdeněk (203 Czech Republic, guarantor), Michal OTYEPKA (203 Czech Republic) and Jaroslav KOČA (203 Czech Republic)
Edition
ETH Zurich, Watoc'02 Book of Abstracts, p. PC439, 1 pp. 2002
Publisher
WATOC'02
Other information
Language
English
Type of outcome
Stať ve sborníku
Field of Study
10610 Biophysics
Country of publisher
Switzerland
Confidentiality degree
není předmětem státního či obchodního tajemství
RIV identification code
RIV/00216224:14310/02:00007227
Organization unit
Faculty of Science
Keywords in English
Molecular dynamics; hydration; cyclin dependent kinase;
Změněno: 4/1/2004 17:43, prof. RNDr. Jaroslav Koča, DrSc.
Abstract
V originále
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.
Links
| GV201/98/K041, research and development project |
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| MSM 143100005, plan (intention) |
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