MD simulations of a single-digit nanomolar inhibitor of the EphB4 tyrosine kinase

The movie first shows a detailed view of the pose of the nanomolar inhibitor (ball-and-stick) when bound to EphB4 tyrosine kinase (red, surface representation). After about 13s the display switches to the animation of a stretch of trajectory demonstrating the dynamics of the protein (red, Cartoon representation with some residues important for binding highlighted in licorice representation) and the relative rigidity of the bound pose (inhibitor in licorice representation using the same colors as before). Two different views are provided.

Publication Link: 
Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4)
Link to video file: 
movie_kinase.mp4