MD Predicted Structure of Full-length Src Kinase and Its Key Phosphorylated States: pY419 and pY530.

MD data for the article "MD Predicted Structure of Full-length Src Kinase and Its Key Phosphorylated States" by Maria Strelkova, Anna Tolstova, Irina Petrushanko, Alexander Makarov and Vladimir Mitkevich.

Here, we provide Replica Exchange MD trajectories for full-length (including SH4UD) Src kinase and its two key regulatory phosphorylated states: pY419 and pY530. For each trajectory, all conformations corresponding to free energy surface with zero Gibbs energy were extracted. Centroid structures for the first five clusters represent the ensemble of energetically favorable conformations that a single Src kinase can adopt in solution. They are provided here in PDB format.