Figure 5

A-GPCR binding mechanism. (a) Different ligand snapshots showing the binding pathway from the initial structure (in red) to the bound pose (in blue), including Y148 and L225, which follow the same color-code. The white cartoon protein and the colored licorice ligand correspond to the bound crystal structure. (b) Side chain conformations for Y148 and L225, where the red licorice corresponds to the crystal structure. In grey lines, we show all the different conformations for those cluster centers along the adaptive process, and in colored licorice we show the resulting main conformations after a k-medoids clustering.