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• W2891963960 endingPage "e1006458" @default.
• W2891963960 startingPage "e1006458" @default.
• W2891963960 abstract "A mutated KRAS protein is frequently observed in human cancers. Traditionally, the oncogenic properties of KRAS missense mutants at position 12 (G12X) have been considered as equal. Here, by assessing the probabilities of occurrence of all KRAS G12X mutations and KRAS dynamics we show that this assumption does not hold true. Instead, our findings revealed an outstanding mutational bias. We conducted a thorough mutational analysis of KRAS G12X mutations and assessed to what extent the observed mutation frequencies follow a random distribution. Unique tissue-specific frequencies are displayed with specific mutations, especially with G12R, which cannot be explained by random probabilities. To clarify the underlying causes for the nonrandom probabilities, we conducted extensive atomistic molecular dynamics simulations (170 μs) to study the differences of G12X mutations on a molecular level. The simulations revealed an allosteric hydrophobic signaling network in KRAS, and that protein dynamics is altered among the G12X mutants and as such differs from the wild-type and is mutation-specific. The shift in long-timescale conformational dynamics was confirmed with Markov state modeling. A G12X mutation was found to modify KRAS dynamics in an allosteric way, which is especially manifested in the switch regions that are responsible for the effector protein binding. The findings provide a basis to understand better the oncogenic properties of KRAS G12X mutants and the consequences of the observed nonrandom frequencies of specific G12X mutations." @default.
• W2891963960 created "2018-09-27" @default.
• W2891963960 creator A5029608207 @default.
• W2891963960 creator A5065920817 @default.
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• W2891963960 creator A5074083544 @default.
• W2891963960 creator A5077726833 @default.
• W2891963960 creator A5082983574 @default.
• W2891963960 date "2018-09-10" @default.
• W2891963960 modified "2023-10-18" @default.
• W2891963960 title "Assessment of mutation probabilities of KRAS G12 missense mutants and their long-timescale dynamics by atomistic molecular simulations and Markov state modeling" @default.
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• W2891963960 doi "https://doi.org/10.1371/journal.pcbi.1006458" @default.
• W2891963960 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6147662" @default.
• W2891963960 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30199525" @default.
• W2891963960 hasPublicationYear "2018" @default.

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