ArticleBiophysical journal2012
The Role of Gln61 in HRas GTP hydrolysis: a quantum mechanics/molecular mechanics study.
Article in Biophysical journal, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed.
- Investigating the effects of missense mutations on the dual Ras/Rap activation mechanism of SYNGAP1 using molecular modelling.Journal of structural biology: X · 2026Article
- Mechanistic Insights into GTP Hydrolysis by the RhoA Protein: Catalytic Impact of Glutamine Tautomerism.ACS catalysis · 2025Article
- Allosteric modulation of NF1 GAP: Differential distributions of catalytically competent populations in loss-of-function and gain-of-function mutants.Protein science : a publication of the Protein Society · 2025Article
- Mechanism-Based Redesign of GAP to Activate Oncogenic Ras.Journal of the American Chemical Society · 2023Article
- A New View of Activating Mutations in Cancer.Cancer research · 2022Article
- Mechanism of activation and the rewired network: New drug design concepts.Medicinal research reviews · 2022Review
- Inhibition of Nonfunctional Ras.Cell chemical biology · 2021Review
- Comparative MD simulations and advanced analytics based studies on wild-type and hot-spot mutant A59G HRas.PloS one · 2020Article
- Ras-Specific GTPase-Activating Proteins-Structures, Mechanisms, and Interactions.Cold Spring Harbor perspectives in medicine · 2019Review
- Water Distribution within Wild-Type NRas Protein and Q61 Mutants during Unrestrained QM/MM Dynamics.Biophysical journal · 2018Article
- Mechanistic Insights into the Differential Catalysis by RheB and Its Mutants: Y35A and Y35A-D65A.ACS omega · 2017Article
- Two-step ATP-driven opening of cohesin head.Scientific reports · 2017Article
- Neutron Crystal Structure of RAS GTPase Puts in Question the Protonation State of the GTP γ-Phosphate.The Journal of biological chemistry · 2015Article
- The free energy landscape in translational science: how can somatic mutations result in constitutive oncogenic activation?Physical chemistry chemical physics : PCCP · 2014Article
- Probing the wild-type HRas activation mechanism using steered molecular dynamics, understanding the energy barrier and role of water in the activation.European biophysics journal : EBJ · 2014Article
- The structural basis of FtsY recruitment and GTPase activation by SRP RNA.Molecular cell · 2013Article
- Lessons from computer simulations of Ras proteins in solution and in membrane.Biochimica et biophysica acta · 2013Review
- Mechanism of activation of elongation factor Tu by ribosome: catalytic histidine activates GTP by protonation.RNA (New York, N.Y.) · 2013Article
- Addressing open questions about phosphate hydrolysis pathways by careful free energy mapping.The journal of physical chemistry. B · 2013Article
- Catalytic mechanism of a mammalian Rab·RabGAP complex in atomic detail.Proceedings of the National Academy of Sciences of the United States of America · 2012Article
Corrections and comments
- Erratum issued
Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
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.
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