Figure 8.

Panel (A) Evolution of the wobble angle of Helix 8 (see Section 2.4.2 for details) calculated from the trajectory of the 5-HT_2AR-ketanserin complex, plotted over the frames of the trajectory. Panel (B)-Component 2 (orange line) plotted alongside the Helix 8 wobble angle over the frames of the trajectory. The scalebar is normalized to 1 for comparison with component 2. Colored vertical lines denote the trajectory frames of the GPCR/ligand complex shown in Panels (D–H), representing the structure before, during and after the event, dominated by component 2. Panel (C) Helix 8 wobble angles (blue line) plotted alongside the distance between the alpha carbons of L1.52-Y7.67 (orange line) over the frames of the trajectory. Panels (D–H) Snapshots of the receptor at the frames indicated by the colored lines in Panel (B). The residues shown in stick model (L7.55, R7.61, L1.52, and Y7.67) are among the top ten features (residue pairs) contributing to component 2.