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B. L. Grigorenko, A. V. Rogov, M. A. Knyazeva, E. V. Isaeva, A. V. Nemukhin
Modeling the mechanism of GTP hydrolysis by the ras–gap protein complex
Abstract
Reaction mechanism of the
GTP hydrolysis reaction catalyzed by the protein complex RAS–GAP (p21ras –
p120GAP) was studied by using an original hybrid quantum
mechanical – molecular mechanical approach. It was shown that the mechanism
involving Gln61 in proton transfers associated with the formation of Gln61 in
its tautomeric form is preferable in this reaction. The results of the modeling
allow one to clarify the role of the key amino-acid residues Gln61 (RAS) and
Arg789 (GAP) and the role of p21ras mutations for the RAS–GAP functionality.
Copyright (C) Chemistry Dept., Moscow State University, 2002
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