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• W2061221288 abstract "Direct simulations reveal key mechanistic features of early-stage protein translocation and membrane integration via the Sec-translocon channel. We present a novel computational protocol that combines non-equilibrium growth of the nascent protein with microsecond timescale molecular dynamics trajectories. Analysis of multiple, long timescale simulations elucidates molecular features of protein insertion into the translocon, including signal-peptide docking at the translocon lateral gate (LG), large lengthscale conformational rearrangement of the translocon LG helices, and partial membrane integration of hydrophobic nascent-protein sequences. Furthermore, the simulations demonstrate the role of specific molecular interactions in the regulation of protein secretion, membrane integration, and integral membrane protein topology. Salt-bridge contacts between the nascent-protein N-terminus, cytosolic translocon residues, and phospholipid head groups are shown to favor conformations of the nascent protein upon early-stage insertion that are consistent with the Type II (N(cyt)/C(exo)) integral membrane protein topology, and extended hydrophobic contacts between the nascent protein and the membrane lipid bilayer are shown to stabilize configurations that are consistent with the Type III (N(exo)/C(cyt)) topology. These results provide a detailed, mechanistic basis for understanding experimentally observed correlations between integral membrane protein topology, translocon mutagenesis, and nascent-protein sequence." @default.
• W2061221288 created "2016-06-24" @default.
• W2061221288 creator A5028949819 @default.
• W2061221288 creator A5046881277 @default.
• W2061221288 date "2012-08-10" @default.
• W2061221288 modified "2023-10-18" @default.
• W2061221288 title "Direct Simulation of Early-Stage Sec-Facilitated Protein Translocation" @default.
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• W2061221288 doi "https://doi.org/10.1021/ja3034526" @default.
• W2061221288 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3431202" @default.
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• W2061221288 hasPublicationYear "2012" @default.
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