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.