Figure 7.

Microginins specific moieties, when compared to amastatin (green/orange lines), have highly flexible ligand binding within the binding pocket, as noted by the high root-mean-square deviation (RMSD) average along with the short simulation (A). Lines represent the average of RMSF values, which were calculated using ligand’s heavy atoms only, and compared against the initial conformation. Ligands with (+) represent the amino ionized form on atom 18. Atom numbers are described by the chemical 2D representations below (B), different ionization states are not represented in those figures. These results represent the interaction frequency along 500 ns of molecular dynamics simulation, as described in the methods section.