Literature DB >> 12809244

Density functional study of the enzymatic reaction catalyzed by a cyclin-dependent kinase.

Andrea Cavalli1, Marco De Vivo, Maurizio Recanatini.   

Abstract

Density functional theory (DFT) calculations were carried out to study the molecular mechanism of the phosphoryl transfer reaction catalyzed by cyclin-dependent kinases (CDKs). The DFT study presented here shows that CDKs catalyze the phosphoryl transfer reaction from ATP to the serine substrate through a single step mechanism with a SN2-like transition state.

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Year:  2003        PMID： 12809244     DOI： 10.1039/b212618d

Source DB:  PubMed          Journal:  Chem Commun (Camb)        ISSN： 1359-7345            Impact factor:   6.222


  7 in total

1.  Proton shuttles and phosphatase activity in soluble epoxide hydrolase.

Authors:  Marco De Vivo; Bernd Ensing; Matteo Dal Peraro; German A Gomez; David W Christianson; Michael L Klein
Journal:  J Am Chem Soc       Date:  2007-01-17       Impact factor: 15.419

2.  Study of the inhibition of cyclin-dependent kinases with roscovitine and indirubin-3'-oxime from molecular dynamics simulations.

Authors:  Bing Zhang; Vincent B C Tan; Kian Meng Lim; Tong Earn Tay; Shulin Zhuang
Journal:  J Mol Model       Date:  2006-06-13       Impact factor: 1.810

3.  Insights into the phosphoryl transfer mechanism of cyclin-dependent protein kinases from ab initio QM/MM free-energy studies.

Authors:  Gregory K Smith; Zhihong Ke; Hua Guo; Alvan C Hengge
Journal:  J Phys Chem B       Date:  2011-11-03       Impact factor: 2.991

4.  Phosphodiester cleavage in ribonuclease H occurs via an associative two-metal-aided catalytic mechanism.

Authors:  Marco De Vivo; Matteo Dal Peraro; Michael L Klein
Journal:  J Am Chem Soc       Date:  2008-07-29       Impact factor: 15.419

Review 5.  Why nature really chose phosphate.

Authors:  Shina C L Kamerlin; Pankaz K Sharma; Ram B Prasad; Arieh Warshel
Journal:  Q Rev Biophys       Date:  2013-01-15       Impact factor: 5.318

6.  Magnetic isotope and magnetic field effects on the DNA synthesis.

Authors:  Anatoly L Buchachenko; Alexei P Orlov; Dmitry A Kuznetsov; Natalia N Breslavskaya
Journal:  Nucleic Acids Res       Date:  2013-07-13       Impact factor: 16.971

7.  Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study.

Authors:  Rodrigo Recabarren; Edison H Osorio; Julio Caballero; Iñaki Tuñón; Jans H Alzate-Morales
Journal:  PLoS One       Date:  2019-09-04       Impact factor: 3.240
  7 in total

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