Detalle de: The Role of GIn(61) in HRas GTP Hydrolysis: A Quantum Mechanics/Molecular Mechanics Study
| Title | The Role of GIn(61) in HRas GTP Hydrolysis: A Quantum Mechanics/Molecular Mechanics Study |
| Abstract |
Activation of the water molecule involved in GTP hydrolysis within the HRas·RasGAP system is analyzed using a tailored approach based on hybrid quantum mechanics/molecular mechanics (QM/MM) simulation. A new path emerges: transfer of a proton from the attacking water molecule to a second water molecule, then a different proton is transferred from this second water molecule to the GTP. Gln(61) will stabilize the transient OH(-) and H(3)O(+) molecules thus generated. This newly proposed mechanism was generated by using, for the first time to our knowledge, the entire HRas-RasGAP protein complex in a QM/MM simulation context. It also offers a rational explanation for previous experimental results regarding the decrease of GTPase rate found in the HRas Q61A mutant and the increase exhibited by the HRas Q61E mutant. |
| Apa Reference | Martín-García, F., Mendieta-Moreno, J. I., López-Viñas, E., Gómez-Puertas, P., & Mendieta, J. (2012). The Role of Gln61 in HRas GTP Hydrolysis: A Quantum Mechanics/Molecular Mechanics Study. Biophysical Journal, 102(1), 152–157. 10.1016/j.bpj.2011.11.4005 |
| Doi | 10.1016/j.bpj.2011.11.4005 |
| Publication Date | Jan 2012 |
| Publication Type | Article |
| Researcher | Paulino Gomez-Puertas |
| Ontology | Computational models and simulations, Mutation Analysis and design, Biomolecular simulation |
| Research Groups | Molecular Modeling Group |
| Tools |