Figure 7
Helix D and F dynamics. Example structures of helix D and F configurations are shown in panels (a–e and h–k), respectively, from the indicated crystal structure and frames in the simulations on active PAI-1. Structures are generally shown as white cartoon representation with the exception of the loop between helix F and β-strand 3 A which is displayed in red. Residues V157 and A318 are colored yellow and the distance between the Cα atoms of these residues is illustrated by a black broken line and plotted as a function of simulation time in Figure S9. The average hydrogen bond lengths of helix D (all hydrogen bonds between 70 O:74 N and 79 O:83 N) and helix F (all hydrogen bonds between 128 O:131 N and 141 O:145 N) are plotted as a function of simulation time consecutively for all simulations on active PAI-1 in panel (f and g), respectively.
