Molecular dynamics study of talin-vinculin binding.

Biophysical Journal
Seung E LeeMohammad R K Mofrad

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 demon...Continue Reading

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Citations

May 2, 2013·PLoS Computational Biology·Javad Golji, Mohammad R K Mofrad
Nov 25, 2014·Biophysical Journal·Javad Golji, Mohammad R K Mofrad
Jul 15, 2009·Cell Motility and the Cytoskeleton·Haguy WolfensonAlexander D Bershadsky
Oct 5, 2010·Wiley Interdisciplinary Reviews. Systems Biology and Medicine·Kevin S Kolahi, Mohammad R K Mofrad
Mar 31, 2016·Biophysical Journal·Hengameh ShamsMohammad R K Mofrad
Jan 20, 2011·Biophysical Journal·Javad GoljiMohammad R K Mofrad
Nov 13, 2009·Current Biology : CB·André E X Brown, Dennis E Discher
Jan 13, 2015·Annual Review of Physical Chemistry·Baoyu LiuCheng Zhu
Aug 18, 2010·Biophysical Journal·Javad Golji, Mohammad R K Mofrad
Dec 17, 2009·Biophysical Journal·Harvey S ChenMohammad R K Mofrad
Feb 26, 2016·Cell Biology International·Wolfgang H Goldmann
May 29, 2015·Integrative Biology : Quantitative Biosciences From Nano to Macro·Michael MakRoger D Kamm
Aug 12, 2010·Molecular & Cellular Biomechanics : MCB·Gang BaoMohammad R K Mofrad
Jan 29, 2014·Physical Chemistry Chemical Physics : PCCP·Vesa P Hytönen, Bernhard Wehrle-Haller
Oct 8, 2013·FASEB Journal : Official Publication of the Federation of American Societies for Experimental Biology·Vanessa I PintoChristopher A McCulloch
Aug 30, 2011·Lab on a Chip·Sang-Hee YoonMohammad R K Mofrad
Jul 17, 2020·Frontiers in Cell and Developmental Biology·Roberto GaetaniElisa Messina
Oct 19, 2017·Biophysical Journal·Li SunJosé N Onuchic
Mar 20, 2020·Biophysical Journal·Zainab HaydariMohammad R K Mofrad
May 13, 2017·Biophysical Journal·Kiavash GarakaniMohammad R K Mofrad

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