The structural heterogeneity of AKT autoinhibition

MD simulation trajectories for the wild-type AKT1, C-terminal phosorylated AKT1 (pS473), AKT1 E17K and D323H mutants. Three replicate simulations were performed for each system. Each replicate simulation lasts 1,000 ns. Each trajectory contains 10,000 frames (1, 000 ns). The trajectory files in DCD format can be loaded and viewed by VMD. The initial topology PSF and structure PDF files are provided for each system. We also provide a movie for each system to show the conformational dynamics of AKT. The movie was made using Pymol, based on the trajecory of the replicate simulations. The movies can be viewd by Windows Media Player. Should you have any questions please reach out to me via email: [e-mail].