Figure 5: Comparison of the distance between Val372 and the alkyl chain moieties of the ligands in the five complexes.
From: Insights into structure and activity of natural compound inhibitors of pneumolysin
Based on the MD simulation trajectory, the average distances for the PLY-CHO (black line), PLY-CAM (red line), PLY-SIO (blue line), PLY-BRA (dark cyan line), and PLY-SIG (magenta line) complexes were 0.78, 0.70, 0.73, 0.83, and 0.96 nm, respectively.
