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Molecules simulated in this study. (A) The three peptides, denoted as canonical (pYEEI), constrained (cpYEEI), and flexible (fpYEEI). (B) Overlay of the Src SH2–peptide complex X-ray structures used to build initial models: 2 chains from the SH2–cpYEEI complex (1IS0, cyan) and 3 chains from the SH2–pYEEI complex (1SPS, magenta). Bound peptides are rendered with thick lines, protein side-chains in thin lines and the protein main-chains in ribbons.
