Theoretical investigation of the enzymatic phosphoryl transfer of β-phosphoglucomutase: revisiting both steps of the catalytic cycle

• Published in: Journal of molecular modeling Vol. 18; no. 7; pp. 3169 - 3179
• Main Authors: Elsässer, Brigitta, Dohmeier-Fischer, Silvia, Fels, Gregor
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer-Verlag 01.07.2012
• Subjects: Catalysis; Catalytic Domain; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Hydrogen Bonding; Kinetics; Models, Theoretical; Molecular Medicine; Original Paper; Phosphotransferases (Phosphomutases) - chemistry; Protein Conformation; Theoretical and Computational Chemistry; Reaction mechanism; QM/MM; Pentacoordinated phosphorane intermediate; phosphoglucomutase; Phosphoryl transfer; Transition state search

Enzyme catalyzed phosphate transfer is a part of almost all metabolic processes. Such reactions are of central importance for the energy balance in all organisms and play important roles in cellular control at all levels. Mutases transfer a phosphoryl group while nucleases cleave the phosphodiester...