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. 2020 Oct 14;13(12):1868–1877. doi: 10.1016/j.jiph.2020.09.015

Fig. 9.

Fig. 9

Starting from the system shown in Fig. 8, we added a proton, stick style, separated at van der Waals distance from the embelin O(carbonyl) located farther away from the C2H5 group. After geometry optimization this H binds to the O(carbonyl), 0.978 Å and S(Cys145) points to the C(quinone) associated to the proton approach, 3.252 Å.