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Moscow University Chemistry Bulletin Vol. 46, No. 1, P. 19 (2005)
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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.
Moscow University Chemistry Bulletin.
2005, Vol. 46, No. 1, P. 19
   

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