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- W2801644977 endingPage "1868" @default.
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- W2801644977 abstract "Phosphatidylinositol 4,5-bisphosphate (PIP2) acts as a signaling lipid, mediating membrane trafficking and recruitment of proteins to membranes. A key example is the PIP2-dependent regulation of the adhesion of L-selectin to the cytoskeleton adaptors of the N-terminal subdomain of ezrin-radixin-moesin (FERM). The molecular details of the mediating behavior of multivalent anionic PIP2 lipids in this process, however, remain unclear. Here, we use coarse-grained molecular dynamics simulation to explore the mechanistic details of PIP2 in the transformation, translocation, and association of the FERM/L-selectin complex. We compare membranes of different compositions and find that anionic phospholipids are necessary for both FERM and the cytoplasmic domain of L-selectin to absorb on the membrane surface. The subsequent formation of the FERM/L-selectin complex is strongly favored by the presence of PIP2, which clusters around both proteins and triggers a conformational transition in the cytoplasmic domain of L-selectin. We are able to quantify the effect of PIP2 on the association free energy of the complex by means of a potential of mean force. We conclude that PIP2 behaves as an adhesive agent to enhance the stability of the FERM/L-selectin complex and identify key residues involved. The molecular information revealed in this study highlights the specific role of membrane lipids such as PIP2 in protein translocation and potential signaling." @default.
- W2801644977 created "2018-05-17" @default.
- W2801644977 creator A5004469607 @default.
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- W2801644977 creator A5059260959 @default.
- W2801644977 creator A5062095380 @default.
- W2801644977 creator A5063826644 @default.
- W2801644977 date "2018-04-01" @default.
- W2801644977 modified "2023-10-14" @default.
- W2801644977 title "Molecular Dynamics of the Association of L-Selectin and FERM Regulated by PIP2" @default.
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- W2801644977 doi "https://doi.org/10.1016/j.bpj.2018.02.034" @default.
- W2801644977 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5936973" @default.
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- W2801644977 hasPublicationYear "2018" @default.
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