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. Author manuscript; available in PMC: 2016 Dec 7.
Published in final edited form as: Biochemistry. 2016 Feb 18;55(8):1265–1278. doi: 10.1021/acs.biochem.5b01255

Figure 6. Alterations of the O2 delivery pathway by in silico mutagenesis of pathway-lining residues to bulky substitutions.

Figure 6

Left panels highlight predicted O2 binding regions calculated by ILS performed on the 10-ns of apo trajectories. The pink transparent surface indicates regions with ΔGi,sol of −2.5 kcal/mol for O2 binding. Right panels show the O2 delivery pathway calculated from the equilibrated structure (at t = 10 ns) of each mutant using MolAxis.60 Red corridors represent pore radii of <1.2Å. Green corridors represent pore radii of 1.2–3.0Å. Blue corridors represent pore radii of >3. 0Å.