Investigating the Many Roles of Internal Water in Cytochrome c Oxidase

The Journal of Physical Chemistry. B
Ardavan Farahvash, A A Stuchebrukhov

Abstract

Cytochrome c oxidase (C cO) is the terminal enzyme in the respiratory electron transport chain. As part of its catalytic cycle, C cO transfers protons to its Fe-Cu binuclear center (BNC) to reduce oxygen, and in addition, it pumps protons across the mitochondrial inner, or bacterial, membrane where it is located. It is believed that this proton transport is facilitated by a network of water chains inside the enzyme. Here we present an analysis of the hydration of C cO, including the BNC region, using a semi-empirical hydration program, Dowser++, recently developed in our group. Using high-resolution X-ray data, we show that Dowser++ predictions match very accurately the water molecules seen in the D- and K-channels of C cO, as well as in the vicinity of its BNC. Moreover, Dowser++ predicts many more internal water molecules than is typically seen in the experiment. However, no significant hydration of the catalytic cavity in C cO described recently in the literature is observed. As Dowser++ itself does not account for structural changes of the protein, this result supports the earlier assessment that the proposed wetting transition in the catalytic cavity can only either be due to structural rearrangements of BNC, possibly indu...Continue Reading

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Citations

Oct 19, 2019·Journal of Molecular Biology·Giuseppe CapitanioSergio Papa
Feb 18, 2020·Journal of Inorganic Biochemistry·Margareta R A Blomberg
Jul 8, 2020·Journal of the American Chemical Society·Clorice R ReinhardtSharon Hammes-Schiffer
Jul 3, 2021·Frontiers in Chemistry·Divya KaurM R Gunner

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