Conformational Determinants of Phosphotyrosine Peptides Complexed with the Src SH2 Domain
Figure 3
Conformational trends of pYEEI and pYVPM complexed with the Src SH2 domain.
Backbone representation of the 50 computational replicas of pYEEI (A–C) and of pYVPM (D–F) superimposed on the crystal structures of these phosphopeptides in complex with the Src SH2 domain. (A and D) after energy minimization at 3000K; (B and E) after cooling with 500ps per temperature step. The backbone of the SH2 domain is in black, the SA replicas are in red. (C and F) Phosphopeptide backbone of the representative structure of the largest cluster after cooling with 500ps per temperature step, with side-chains of pTyr and of residue in position pTyr+3 (in red). The backbone of the crystal structure of the phosphopeptides and the side chains of the pTyr and residue pTyr+3 is in green. The SH2 domain is represented as an electrostatic potential surface. The representative structure of a cluster is the structure closest to the average structure of the cluster.