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• W2949896105 abstract "The spliceosome catalyzes nuclear pre-mRNA splicing via formation of an intron lariat and is arguably the most complex macromolecular machine in eukaryotic cells. Intron lariat formation is a conservative feature of the splicing reaction for both spliceosomal and group II introns. Despite the importance of the lariat formation in pre-mRNA splicing, an atomic-level understanding of the reaction mechanism remains elusive. In this work, a quantum mechanics and molecular mechanics method with thermodynamic integration is used to calculate the free-energy profile along the reaction pathway. The results demonstrate that the catalytic Mg2+ ion does not act as a Lewis acid to activate the nucleophile and the intron lariat is formed via a dissociative transition state stabilized by electrostatic interactions with two catalytic Mg2+ ions. Proton transfer occurs from the nucleophile to the leaving oxygen group through the phosphate substrate after the transition state is reached, which is important for stabilization of the intron-lariat product and the efficiency of pre-mRNA splicing. The two-metal-ion mechanism proposed in this study provides a novel insight into understanding of the splicing reaction catalyzed by the spliceosome." @default.
• W2949896105 created "2019-06-27" @default.
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• W2949896105 date "2019-06-19" @default.
• W2949896105 modified "2023-10-17" @default.
• W2949896105 title "How Does the Spliceosome Catalyze Intron Lariat Formation? Insights from Quantum Mechanics/Molecular Mechanics Free-Energy Simulations" @default.
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• W2949896105 doi "https://doi.org/10.1021/acs.jpcb.9b04377" @default.
• W2949896105 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31267745" @default.
• W2949896105 hasPublicationYear "2019" @default.
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