A Protonated Water Cluster as a Transient Proton-Loading Site in Cytochrome c Oxidase

Shreyas Supekar; Ana P. Gamiz-Hernandez; Ville R.I. Kaila

doi:10.1002/anie.201603606

A Protonated Water Cluster as a Transient Proton-Loading Site in Cytochrome c Oxidase

Shreyas Supekar, Ana P. Gamiz-Hernandez, Ville R.I. Kaila

Assistant Professorship of Theoretical Chemistry

Technical University of Munich

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

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 pK_aof this water cluster is sensitive to the redox states of the enzyme, showing distinct similarities to other energy converting proton pumps.

Original language	English
Pages (from-to)	11940-11944
Number of pages	5
Journal	Angewandte Chemie International Edition in English
Volume	55
Issue number	39
DOIs	https://doi.org/10.1002/anie.201603606
State	Published - 19 Sep 2016

Keywords

bioenergetics
electron transfer
enzymes
molecular dynamics
proton transfer

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10.1002/anie.201603606

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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 pKaof this water cluster is sensitive to the redox states of the enzyme, showing distinct similarities to other energy converting proton pumps.",

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AU - Kaila, Ville R.I.

PY - 2016/9/19

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N2 - 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 pKaof this water cluster is sensitive to the redox states of the enzyme, showing distinct similarities to other energy converting proton pumps.

AB - 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 pKaof this water cluster is sensitive to the redox states of the enzyme, showing distinct similarities to other energy converting proton pumps.

KW - bioenergetics

KW - electron transfer

KW - enzymes

KW - molecular dynamics

KW - proton transfer

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A Protonated Water Cluster as a Transient Proton-Loading Site in Cytochrome c Oxidase

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