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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 2. Entry of O2 into the active site observed during the ELS simulations.

Figure 2

Three of the five simulations are with 70 O2 molecules initially in the membrane and 30 in the aqueous phase, one is with all 100 O2 molecules initially in the membrane, and one with all 100 O2 molecules initially in the aqueous phase. O2 is considered to be the active site when it is within 6Å of CuB.