title: Hydrogen bonding and binding of polybasic residues with negatively charged mixed lipid monolayers.
abstract: Phosphoinositides, phosphorylated products of phosphatidylinositol, are a family of phospholipids present in tiny amounts (1% or less) in the cytosolic surface of cell membranes, yet they play an astonishingly rich regulatory role, particularly in signaling processes. In this letter, we use molecular dynamics simulations on a model system of mixed lipid monolayers to investigate the interaction of phosphatidylinositol 4,5-bisphosphate (PIP2), the most common of the phosphoinositides, with a polybasic peptide consisting of 13 lysines. Our results show that the polybasic peptide sequesters three PIP2 molecules, forming a complex stabilized by the formation of multiple hydrogen bonds between PIP2 and the Lys residues. We also show that the polybasic peptide does not sequester other charged phospholipids such as phosphatidylserine because of the inability to form long-lived stable hydrogen bonds.
authors.affiliation: Engineering Division, King's College, London Strand, London WC2R 2LS, U.K.
authors.forename: Christian D
authors.initials: CD
authors.lastname: Lorenz
authors.forename: Jordi
authors.initials: J
authors.lastname: Faraudo
authors.forename: Alex
authors.initials: A
authors.lastname: Travesset
mesh_terms: D003198:Computer Simulation; D006860:Hydrogen Bonding; D006863:Hydrogen-Ion Concentration; D008563:Membrane Lipids / Q000737:chemistry* / Q000378:metabolism; D008954:Models, Biological; D019269:Phosphatidylinositol 4,5-Diphosphate / Q000737:chemistry* / Q000378:metabolism; D011108:Polymers / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D008563:Membrane Lipids; D019269:Phosphatidylinositol 4,5-Diphosphate; D011108:Polymers