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• W2012717236 endingPage "e1002617" @default.
• W2012717236 startingPage "e1002617" @default.
• W2012717236 abstract "Interactions between protein domains and lipid molecules play key roles in controlling cell membrane signalling and trafficking. The pleckstrin homology (PH) domain is one of the most widespread, binding specifically to phosphatidylinositol phosphates (PIPs) in cell membranes. PH domains must locate specific PIPs in the presence of a background of approximately 20% anionic lipids within the cytoplasmic leaflet of the plasma membrane. We investigate the mechanism of such recognition via a multiscale procedure combining Brownian dynamics (BD) and molecular dynamics (MD) simulations of the GRP1 PH domain interacting with phosphatidylinositol (3,4,5)-trisphosphate (PI(3,4,5)P3). The interaction of GRP1-PH with PI(3,4,5)P3 in a zwitterionic bilayer is compared with the interaction in bilayers containing different levels of anionic ‘decoy’ lipids. BD simulations reveal both translational and orientational electrostatic steering of the PH domain towards the PI(3,4,5)P3-containing anionic bilayer surface. There is a payoff between non-PIP anionic lipids attracting the PH domain to the bilayer surface in a favourable orientation and their role as ‘decoys’, disrupting the interaction of GRP1-PH with the PI(3,4,5)P3 molecule. Significantly, approximately 20% anionic lipid in the cytoplasmic leaflet of the bilayer is nearly optimal to both enhance orientational steering and to localise GRP1-PH proximal to the surface of the membrane without sacrificing its ability to locate PI(3,4,5)P3 within the bilayer plane. Subsequent MD simulations reveal binding to PI(3,4,5)P3, forming protein-phosphate contacts comparable to those in X-ray structures. These studies demonstrate a computational framework which addresses lipid recognition within a cell membrane environment, offering a link between structural and cell biological characterisation." @default.
• W2012717236 created "2016-06-24" @default.
• W2012717236 creator A5006658523 @default.
• W2012717236 creator A5041718990 @default.
• W2012717236 date "2012-07-26" @default.
• W2012717236 modified "2023-10-12" @default.
• W2012717236 title "Finding a Needle in a Haystack: The Role of Electrostatics in Target Lipid Recognition by PH Domains" @default.
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• W2012717236 doi "https://doi.org/10.1371/journal.pcbi.1002617" @default.
• W2012717236 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3406000" @default.
• W2012717236 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22844242" @default.
• W2012717236 hasPublicationYear "2012" @default.
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