Publication

QM and QM/MM studies of the phosphoryl transfer reaction catalyzed by a cyclin-dependent kinase (CDKs)

2004
Conference Papers

Abstract

The regulation of the eukaryotic cell cycle depends on the action of several related Ser/Thr protein kinases called cyclin-dependent kinases (CDKs), which are transiently activated at specific stages of the cycle, and which are also very promising targets for therapeutic intervention. A key step in the mechanism of action of CDKs is the transfer of g-phosphate from ATP to a serine or threonine residue of the substrate. In the present study we have used both QM and QM/MM methods to investigate this enzymic reaction. In this way, we have been able to define a possible reaction pathway for the phosphate transfer reaction, and est. the role of mech. and electrostatic effects in the catalysis. An improvement of the understanding of phosphorylation in CDKs family might eventually lead to the design of new inhibitors based on the enzymic reaction transition state (TS). [on SciFinder (R)]

Official source

https://infoscience.epfl.ch/entities/publication/47da842f-75ea-4db2-9642-896235aaf1ac

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2004
Conference Papers

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/47da842f-75ea-4db2-9642-896235aaf1ac

About this result

Related concepts (32)

Cyclin-dependent kinase

Cyclin-dependent kinases (CDKs) are the families of protein kinases first discovered for their role in regulating the cell cycle. They are also involved in regulating transcription, mRNA processing, and the differentiation of nerve cells. They are present in all known eukaryotes, and their regulatory function in the cell cycle has been evolutionarily conserved. In fact, yeast cells can proliferate normally when their CDK gene has been replaced with the homologous human gene.

Cyclin-dependent kinase 2

Cyclin-dependent kinase 2, also known as cell division protein kinase 2, or Cdk2, is an enzyme that in humans is encoded by the CDK2 gene. The protein encoded by this gene is a member of the cyclin-dependent kinase family of Ser/Thr protein kinases. This protein kinase is highly similar to the gene products of S. cerevisiae cdc28, and S. pombe cdc2, also known as Cdk1 in humans. It is a catalytic subunit of the cyclin-dependent kinase complex, whose activity is restricted to the G1-S phase of the cell cycle, where cells make proteins necessary for mitosis and replicate their DNA.

Enzyme inhibitor

An enzyme inhibitor is a molecule that binds to an enzyme and blocks its activity. Enzymes are proteins that speed up chemical reactions necessary for life, in which substrate molecules are converted into products. An enzyme facilitates a specific chemical reaction by binding the substrate to its active site, a specialized area on the enzyme that accelerates the most difficult step of the reaction.

Related publications (19)

QM and QM/MM studies of the phosphoryl transfer reaction catalyzed by a cyclin-dependent kinase (CDKs)

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