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. 2021 May 4;9:650651. doi: 10.3389/fchem.2021.650651

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Copyright © 2021 Wu, Hénin, Baciou, Baaden, Cailliez and de la Lande.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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(A) and (B) Images showing the two favored O₂ positions with respect to the binding cavity. The protein backbone is represented in gray ribbon and the cavity is highlighted in all-atom representation: Arg256, His313, and His317 and Heme2, O₂ (in red). The cavity in gray bubble. (C) Histograms of the distance between O₂ and the center of mass (COM) of the cavity in the initial (black) and final (red) redox states. Results from the 300ns-long MD runs.