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. 2016 Dec 6;111(11):2417–2429. doi: 10.1016/j.bpj.2016.10.020

Figure 5.

Figure 5

Simulated copper-entry dynamics in the pull_1 simulation. (A) Structural rearrangements of Met148 and Cys382 side chains in the presence of Cu+ depicted as center-of-mass (COM) fluctuations. (B) Contact analysis showing the relative number of instances the Cu+ was < 3.5 Å from any protein residue. (C) Copper ions (spheres) extracted from the simulation with preferred Cu+ positions shown as an isodensity surface at 40% occupancy (Sites I and II). Site III marks the end of the ion pathway. To see this figure in color, go online.