|
ИСТИНА |
Войти в систему Регистрация |
Интеллектуальная Система Тематического Исследования НАукометрических данных |
||
Computational characterization of the chemical step in the GTP hydrolysis by Ras-GAP for the wild-type and G13V mutated Rasстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 10 октября 2015 г.
- Авторы: Mironov Vladimir A., Khrenova Maria G., Lychko Leonora A., Nemukhin Alexander V.
- Журнал: Proteins: Structure, Function and Bioinformatics
- Том: 83
- Номер: 6
- Год издания: 2015
- Издательство: Wiley-Liss Inc
- Местоположение издательства: United States
- Первая страница: 1046
- Последняя страница: 1053
- DOI: 10.1002/prot.24802
- Аннотация: The free energy profiles for the chemical reaction of the guanosine triphosphate hydrolysis GTP+H2O -> GDP+Pi by Ras-GAP for the wild-type and G13V mutated Ras were computed by using molecular dynamics protocols with the QM(ab initio)/MM potentials. The results are consistent with the recent measurements of reaction kinetics in Ras-GAP showing about two-order reduction of the rate constant upon G13V mutation in Ras: the computed activation barrier on the free energy profile is increased by 3 kcal/mol upon the G13V replacement. The major reason for a higher energy barrier is a shift of the ‘arginine finger' (R789 from GAP) from the favorable position in the active site. The results of simulations provide support for the mechanism of the reference reaction according to which the Q61 side chain directly participates in chemical transformations at the proton transfer stage. This article is protected by copyright. All rights reserved.
- Добавил в систему: Миронов Владимир Андреевич