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O2 migration through the Gln-44(E7) gate in wt CerHb. A, free energy profile for O2 migration when Gln-44(E7) occupies a hypothetical completely open conformation, in which the amide side chain has rotated even further away from the heme-iron than in the out conformation shown in Fig. 8. B, path followed by the O2 ligand during a selected MSMD simulation for the hypothetical open conformer. The reaction coordinate, d, in panel A is the iron to O2 distance in Ångstroms (Ang).
