Fig. 4. Video frames of energy minimization and molecular dynamic trajectories analyzed with BiteNet.

a BiteNet applied to the minimization trajectory of the EGFR kinase domain starting from the unbound state (Supplementary Movie 1). Predictions corresponding to the orthosteric and allosteric sites are shown as yellow and magenta spheres, respectively. Frames 1 and 894 are shown. b, c BiteNet applied to the ligand-free (b) and ligand-bound (c) A2A molecular dynamics trajectory (Supplementary Movies 2 and 3, respectively). BiteNet predictions for the orthosteric and hypothethical binding sites are colored with yellow and magenta, respectively. Lipid molecule, that occupies the identified binding site, is shown with green sticks. Frames 1489 and 2055 are shown for the ligand-free simulation, and frames 835 and 1806 are shown for the ligand-bound simulation.