Ab initio study of the role of lysine 16 for the molecular switching mechanism of Ras protein p21.

Abstract:

:Quantum chemical computations using the ab initio molecular orbital (MO) method have been performed to investigate the molecular switching mechanism of Ras protein p21, which has an important role in intracellular signal cascades. Lys(16) was demonstrated to be crucial to the function of Ras p21, and the hydrolysis of GTP to GDP was found to be an one-step reaction. The potential energy barrier of this hydrolysis reaction from GTP to (GDP + P) was calculated to be approximately 42 kcal/mol. The role of GAP (GTPase-activating protein) was also discussed in terms of the delivery of the water molecules required for the hydrolysis.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Futatsugi N,Hata M,Hoshino T,Tsuda M

doi

10.1016/S0006-3495(99)77159-6

subject

Has Abstract

pub_date

1999-12-01 00:00:00

pages

3287-92

issue

6

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(99)77159-6

journal_volume

77

pub_type

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