Analysis of the migration pathways followed by a free NO in a simulation box containing the solvated proteins PheE15Ala, PheE15Ile and PheE15Tyr.

25 independent MD simulations were examined for each mutant in order to determine the migration route followed by NO to reach the heme cavity.aFraction of trajectories where the ligand was able to reach the heme cavity in the simulation time. The distinct pathways are displayed in Figure 7 using different colors: long branch (blue), short branch (brown), EH (green), and other (yellow).bDefined primarily by helices B and E.cDefined primarily by helices G and H.dThis pathway is defined by residues located in helices E and H.