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• W2807891007 abstract "Tight junctions are macromolecular structures that traverse the space between adjacent cells in epithelia and endothelia. Members of the claudin family are known to determine tight junction permeability in a charge- and size-selective manner. Here, we use molecular dynamics simulations to build and refine an atomic model of claudin-15 channels and study its transport properties. Our simulations indicate that claudin-15 forms well-defined channels for ions and molecules and otherwise “seals” the paracellular space through hydrophobic interactions. Ionic currents, calculated from simulation trajectories of wild-type as well as mutant channels, reflect in vitro measurements. The simulations suggest that the selectivity filter is formed by a cage of four aspartic acid residues (D55), contributed by four claudin-15 molecules, which creates a negative electrostatic potential to favor cation flux over anion flux. Charge reversal or charge ablation mutations of D55 significantly reduce cation permeability in silico and in vitro, whereas mutations of other negatively charged pore amino acid residues have a significantly smaller impact on channel permeability and selectivity. The simulations also indicate that water and small ions can pass through the channel, but larger cations, such as tetramethylammonium, do not traverse the pore. Thus, our model provides an atomic view of claudin channels, their transport function, and a potential three-dimensional organization of its selectivity filter." @default.
• W2807891007 created "2018-06-21" @default.
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• W2807891007 date "2018-06-18" @default.
• W2807891007 modified "2023-10-17" @default.
• W2807891007 title "Molecular determination of claudin-15 organization and channel selectivity" @default.
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• W2807891007 doi "https://doi.org/10.1085/jgp.201711868" @default.
• W2807891007 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6028499" @default.
• W2807891007 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29915162" @default.
• W2807891007 hasPublicationYear "2018" @default.
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