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- Title
A Protonated Water Cluster as a Transient Proton-Loading Site in Cytochrome c Oxidase.
- Authors
Supekar, Shreyas; Gamiz ‐ Hernandez, Ana P.; Kaila, Ville R. I.
- Abstract
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 Ka of this water cluster is sensitive to the redox states of the enzyme, showing distinct similarities to other energy converting proton pumps.
- Subjects
WATER clusters; CYTOCHROME oxidase; BIOENERGETICS; CHARGE exchange; ENZYMES; MOLECULAR dynamics; PROTON transfer reactions
- Publication
Angewandte Chemie, 2016, Vol 128, Issue 39, p12119
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.201603606