TAILIEUCHUNG - Báo cáo khoa học: Specificity evolution of the ADP-dependent sugar kinase family –in silico studies of the glucokinase⁄phosphofructokinase bifunctional enzyme fromMethanocaldococcus jannaschii

In several archaea of the Euryarchaeota, the glycolytic flux proceeds through a modified version of the Embden–Meyerhof pathway, where the phosphofructokinase and glucokinase enzymes use ADP as the phosphoryl donor. These enzymes are homologous to each other. In the hyperthermo-philic methanogenic archaeon | ỊFEBS Journal Specificity evolution of the ADP-dependent sugar kinase family - in silico studies of the glucokinase phosphofructokinase bifunctional enzyme from Methanocaldococcus jannaschii Felipe Merino and Victoria Guixe Departamento de Biologia Facultad de Ciencias Universidad de Chile Santiago Chile Keywords ADP-dependent kinase family glucokinase phosphofructokinase bifunctional enzyme homology modeling protein-ligand docking specificity determinants Correspondence V. Guixe Laboratorio de Bioquimica y Biologia Molecular Departamento de Biologia Facultad de Ciencias Universidad de Chile Casilla 653 Santiago Chile Fax 56 2 2712983 Tel 56 2 9787335 E-mail vguixe@ Database Model data are available in the Protein ModelDataBase under the accession numbers PM0075152 and PM0075151 Received 17 April2008 revised 6 June 2008 accepted 10 June 2008 doi In several archaea of the Euryarchaeota the glycolytic flux proceeds through a modified version of the Embden-Meyerhof pathway where the phosphofructokinase and glucokinase enzymes use ADP as the phosphoryl donor. These enzymes are homologous to each other. In the hyperthermo-philic methanogenic archaeon Methanocaldococcus jannaschii it has been possible to identify only one homolog for these enzymes which shows both ADP-dependent glucokinase and phosphofructokinase activity. This enzyme has been proposed as an ancestral form in this family. In this work we studied the evolution of this protein family using the Bayesian method of phylogenetic inference and real value evolutionary trace in order to test the ancestral character of the bifunctional enzyme. Additionally to search for specificity determinants of these two functions we have modeled the bifunctional protein and its interactions with both sugar substrates using protein-ligand docking and restricted molecular dynamics. The results show that the evolutionary story of this family is complex. The root of the family is located .

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