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• W2951644863 abstract "Misfolding of the cellular prion protein (PrPC) into β-sheet-rich scrapie form (PrPSc) is associated with transmissible spongiform encephalopathies. A point mutation F198S is responsible for the development of a rare inherited Gerstmann-Straussler-Scheinker disease caused by the aggregation of PrPC. Thus, identification and the structural characterization of aggregation-prone regions are essential to delineate the conversion of PrPC to the disease-associated PrPSc upon F198S mutation. In the present study, molecular dynamics simulations on the wild-type PrP (WT-PrP) and its mutant were performed to explore the structural basis responsible for aggregation driven by the mutation. Secondary structure analysis revealed that the mutant exhibited a partial unfolding on α2 and the complete distortion in the 310-helix of the β2-α2 loop. Remarkably, the β2-α2 loop is in proximity to α3 attributed by the long-range hydrophobic interactions and such structural intimacy is not observed in the WT-PrP. Owing to this, the β1-α1-β2 regions have separated from α2-α3 domain resulting in the impairment on the hydrogen bond between α1 and α3. Thus, the present study provides a detailed structural description of the F198S mutant in line with previous experimental results and delivers insights into the structural basis responsible for the conversion of PrPC to the disease-associated PrPSc." @default.
• W2951644863 created "2019-06-27" @default.
• W2951644863 creator A5007837736 @default.
• W2951644863 creator A5017395603 @default.
• W2951644863 creator A5033466287 @default.
• W2951644863 creator A5083985978 @default.
• W2951644863 date "2019-09-01" @default.
• W2951644863 modified "2023-10-14" @default.
• W2951644863 title "Disassociation of β1-α1-β2 from the α2-α3 domain of prion protein (PrP) is a prerequisite for the conformational conversion of PrPC into PrPSc: Driven by the free energy landscape" @default.
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• W2951644863 doi "https://doi.org/10.1016/j.ijbiomac.2019.06.099" @default.
• W2951644863 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31207327" @default.
• W2951644863 hasPublicationYear "2019" @default.
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