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M. G. Khrenova, E. D. Kots, A. M. Kulakova, I. V. Polyakov

Modeling GTP hydrolysis in protein complex RasGAP

Abstract

Fragmented molecular orbitals and combined quantum mechanics / molecular mechanic methods are applied to calculate geometry configurations and relative energies of the intermediates of GTP hydrolysis in protein complex RasGAP. It was proved that hydrolysis of the GTP PO bond results in the formation of inorganic phosphate H2PO4 and tautomerization of the side chain of Gln61 to the imide form.
Key words: GTP , Ras, GAP, enzymatic hydrolysis.
Moscow University Chemistry Bulletin.
2016, Vol. 57, No. 1, P. 7
   

Copyright (C) Chemistry Dept., Moscow State University, 2002
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