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- W2401761938 abstract "Cells can sense mechanical force in regulating focal adhesion assembly. One vivid example is the force-induced recruitment of vinculin to reinforce initial contacts between a cell and the extracellular matrix. Crystal structures of the unbound proteins and bound complex between the vinculin head subdomain (Vh1) and the talin vinculin binding site 1 (VBS1) indicate that vinculin undergoes a conformational change upon binding to talin. However, the molecular basis for this event and the precise nature of the binding pathway remain elusive. In this article, molecular dynamics is used to investigate the binding mechanism of Vh1 and VBS1 under minimal constraints to facilitate binding. One simulation demonstrates binding of the two molecules in the complete absence of external force. VBS1 makes early hydrophobic contact with Vh1 by positioning the critical hydrophobic residues (L608, L615, and L622) in the groove formed by helices 1 and 2 of Vh1. The solvent-exposed hydrophobic residues (V619 and L623) then gradually penetrate the hydrophobic core of Vh1, thus further separating helix 1 from helix 2. These critical residues are highly conserved as large hydrophobic side groups in other vinculin binding sites; studies also have demonstrated that these residues are essential in Vh1-VBS1 binding ½AQ1� . In this article, similar binding mechanisms are demonstrated in separate molecular dynamics simulations of Vh1 binding to other vinculin binding sites both in talin and a-actinin ½AQ2� ." @default.
- W2401761938 created "2016-06-24" @default.
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- W2401761938 date "2008-01-01" @default.
- W2401761938 modified "2023-09-27" @default.
- W2401761938 title "Master Proof Molecular Dynamics Study of Talin-Vinculin Binding" @default.
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