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A Protonated Water Cluster as a Transient Proton‐Loading Site in Cytochrome c Oxidase
Author(s) -
Supekar Shreyas,
GamizHernandez Ana P.,
Kaila Ville R. I.
Publication year - 2016
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201603606
Subject(s) - protonation , chemistry , cytochrome c oxidase , proton , redox , cluster (spacecraft) , cytochrome , photochemistry , electron transport complex iv , enzyme , inorganic chemistry , biochemistry , organic chemistry , physics , ion , quantum mechanics , computer science , programming language
Cytochrome c oxidase (CcO) is a redox‐driven proton pump that powers aerobic respiratory chains. We show here by multi‐scale molecular simulations that a protonated water cluster near the active site is likely to serve as the transient proton‐loading site (PLS) that stores a proton during the pumping process. The p K a of this water cluster is sensitive to the redox states of the enzyme, showing distinct similarities to other energy converting proton pumps.