Novel inhibitors induce large conformational changes of GAB1 pleckstrin homology domain and kill breast cancer cells. (Chen L, Moses SA, Du-Cuny L, Mathew S, Dumas S, Song Z, Meuillet EJ, Zhang S*. Identification and evaluation of potent small molecule inhibitors targeting GAB1 pleckstrin homology domain. PLoS Comput. Biol. 2015 Jan 8;11(1):e1004021. PMCID: PMC4287437)

Description: MD simulations of the GAB1PH-GAB-001 complex (Movie 1), GAB1PH-GAB-017 (Movie 2), and IRS1PH-GAB-010 (Movie 3). Each trajectory contains 1,000 snapshots which were taken every 50 ps, and the movies are prepared by VMD. The ligands and the critical residues are shown in sticks, whereas the backbones of the protein are shown in ribbons. Starting from the docking conformation, these MD trajectories demonstrated the conformational changes of the PH domain of GAB1 upon inhibitor binding.