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The results show that interaction between the two proteins is energetically favorable and heavily dependent on the MBP proline\u2010rich region (P93\u2010P98) in both aqueous and membrane environments. In aqueous conditions, the x\u03b12\u2010peptide\/Fyn\u2010SH3 complex adopts a \u201csandwich\u201d\"\u2010like structure. In the membrane context, the x\u03b12\u2010peptide interacts with the Fyn\u2010SH3 domain <jats:italic>via<\/jats:italic> the proline\u2010rich region and the \u03b2\u2010sheets of Fyn\u2010SH3, with the latter wrapping around the proline\u2010rich region in a form of a clip. Moreover, the simulations corroborate prior experimental evidence of the importance of upstream segments beyond the canonical SH3\u2010ligand. This study thus provides a more\u2010detailed glimpse into the context\u2010dependent interaction dynamics and importance of the \u03b2\u2010sheets in Fyn\u2010SH3 and proline\u2010rich region of MBP. Proteins 2017; 85:1336\u20131350. \u00a9 2017 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/prot.25295","type":"journal-article","created":{"date-parts":[[2017,4,5]],"date-time":"2017-04-05T23:18:40Z","timestamp":1491434320000},"page":"1336-1350","source":"Crossref","is-referenced-by-count":1,"title":["Docking and molecular dynamics simulations of the Fyn\u2010SH3 domain with free and phospholipid bilayer\u2010associated 18.5\u2010kDa myelin basic protein (MBP)\u2014Insights into a noncanonical and fuzzy interaction"],"prefix":"10.1002","volume":"85","author":[{"given":"Kyrylo","family":"Bessonov","sequence":"first","affiliation":[{"name":"Systems and Modeling Unit Montefiore Institute, Universit\u00e9 de Li\u00e8ge Quartier Polytech 1, All\u00e9e de la D\u00e9couverte 10 Li\u00e8ge 4000 Belgium"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kenrick A.","family":"Vassall","sequence":"additional","affiliation":[{"name":"Department of Molecular and Cellular 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