Figure 5.

Overlay of all five final cluster structures from the unbiased MD simulations with the reference binding mode (left: top-view, right: zoomed-in lateral view). The ligands are shown as sticks with the carbon atoms of the reference ligand colored in black and those of the cluster structures colored in yellow (most populated), green, cyan, magenta and orange (least populated) according to the color scheme described in Figure 3. (a) Histamine in complex with the H₁ receptor, (b) adrenaline, and (c) alprenolol both in complex with the ${\beta }_2$ adrenoceptor.