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Título: | The Role of Gln(61) in HRas GTP Hydrolysis: A Quantum Mechanics/Molecular Mechanics Study |
Autor: | Martín-García, Fernando CSIC; Mendieta, Jesús CSIC ORCID; López-Viñas, Eduardo; Gómez-Puertas, Paulino CSIC ORCID ; Mendieta, Jesús CSIC ORCID | Fecha de publicación: | ene-2012 | Editor: | Biophysical Society | Citación: | Biophysical Journal 102 (1): 152- 157 (2012) | Resumen: | 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 þ 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. | URI: | http://hdl.handle.net/10261/115020 | DOI: | 10.1016/j.bpj.2011.11.4005 | Identificadores: | doi: 10.1016/j.bpj.2011.11.4005 issn: 0006-3495 |
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