Figure 4
From: Molecular basis for the recognition of 24-(S)-hydroxycholesterol by integrin αvβ3
The free energy surface (FES) for 24HC’s access and binding to the integrin αVβ3 site II. The FES was characterized by two collective variables: (1) the distance between the center-of-mass (COM) of the ligand and COM of the binding site residues in nm (X-axis), and (2) the orientation angle of the ligand, defined as the angle between 3-OH and C23 of 24HC and the backbone carbon atom of Ile265 in degrees (Y-axis). The minimum energy path of 24HC’s access to the binding site is given as black bold connected points. A and B represent one of the intermediate states and a final bound state, respectively.
