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Title: Proton exit pathways surrounding the oxygen evolving complex of photosystem II

Abstract

Photosystem II allows water to be the primary electron source for the photosynthetic electron transfer chain. Water is oxidized to dioxygen at the Oxygen Evolving Complex (OEC), a Mn4CaO5 inorganic core embedded on the lumen side of PSII. Water-filled channels surrounding the OEC must bring in substrate water molecules, remove the substrate protons to the lumen, and may transport the product oxygen. Three water-filled channels, denoted large, narrow, and broad, extend from the OEC towards the aqueous surface more than 15 Å away. However, the role of each pathway in the transport in and out of the OEC is yet to be established. Here, we combine Molecular Dynamics (MD), Multi Conformation Continuum Electrostatics (MCCE) and Network Analysis to compare and contrast the three potential proton transfer paths. Hydrogen bond network analysis shows that near the OEC the waters are highly interconnected with similar free energy for hydronium at all locations. The paths diverge as they move towards the lumen. The water chain in the broad channel is better connected than in the narrow and large channels, where disruptions in the network are observed approximately 10 Å from the OEC. In addition, the barrier for hydronium translocation is lower in themore » broad channel. Furthermore, a proton released from any location on the OEC can access all paths, but the likely exit to the lumen passes through PsbO via the broad channel.« less

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
Yale Univ., New Haven, CT (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1879124
Alternate Identifier(s):
OSTI ID: 1812296; OSTI ID: 1815094
Grant/Contract Number:  
AC05-00OR22725; FG02-05ER15646; DESC0001423; SC0001423
Resource Type:
Published Article
Journal Name:
Biochimica et Biophysica Acta - Bioenergetics
Additional Journal Information:
Journal Name: Biochimica et Biophysica Acta - Bioenergetics Journal Volume: 1862 Journal Issue: 8; Journal ID: ISSN 0005-2728
Publisher:
Elsevier
Country of Publication:
Netherlands
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; Proton transfer; Photosystem II; Oxygen evolving complex (OEC); Hydrogen bond network; Water channels; MCCE

Citation Formats

Kaur, Divya, Zhang, Yingying, Reiss, Krystle M., Mandal, Manoj, Brudvig, Gary W., Batista, Victor S., and Gunner, M. R. Proton exit pathways surrounding the oxygen evolving complex of photosystem II. Netherlands: N. p., 2021. Web. doi:10.1016/j.bbabio.2021.148446.
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Kaur, Divya, Zhang, Yingying, Reiss, Krystle M., Mandal, Manoj, Brudvig, Gary W., Batista, Victor S., & Gunner, M. R. Proton exit pathways surrounding the oxygen evolving complex of photosystem II. Netherlands. https://doi.org/10.1016/j.bbabio.2021.148446
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Kaur, Divya, Zhang, Yingying, Reiss, Krystle M., Mandal, Manoj, Brudvig, Gary W., Batista, Victor S., and Gunner, M. R. Sun . "Proton exit pathways surrounding the oxygen evolving complex of photosystem II". Netherlands. https://doi.org/10.1016/j.bbabio.2021.148446.
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@article{osti_1879124,
title = {Proton exit pathways surrounding the oxygen evolving complex of photosystem II},
author = {Kaur, Divya and Zhang, Yingying and Reiss, Krystle M. and Mandal, Manoj and Brudvig, Gary W. and Batista, Victor S. and Gunner, M. R.},
abstractNote = {Photosystem II allows water to be the primary electron source for the photosynthetic electron transfer chain. Water is oxidized to dioxygen at the Oxygen Evolving Complex (OEC), a Mn4CaO5 inorganic core embedded on the lumen side of PSII. Water-filled channels surrounding the OEC must bring in substrate water molecules, remove the substrate protons to the lumen, and may transport the product oxygen. Three water-filled channels, denoted large, narrow, and broad, extend from the OEC towards the aqueous surface more than 15 Å away. However, the role of each pathway in the transport in and out of the OEC is yet to be established. Here, we combine Molecular Dynamics (MD), Multi Conformation Continuum Electrostatics (MCCE) and Network Analysis to compare and contrast the three potential proton transfer paths. Hydrogen bond network analysis shows that near the OEC the waters are highly interconnected with similar free energy for hydronium at all locations. The paths diverge as they move towards the lumen. The water chain in the broad channel is better connected than in the narrow and large channels, where disruptions in the network are observed approximately 10 Å from the OEC. In addition, the barrier for hydronium translocation is lower in the broad channel. Furthermore, a proton released from any location on the OEC can access all paths, but the likely exit to the lumen passes through PsbO via the broad channel.},
doi = {10.1016/j.bbabio.2021.148446},
journal = {Biochimica et Biophysica Acta - Bioenergetics},
number = 8,
volume = 1862,
place = {Netherlands},
year = {Sun Aug 01 00:00:00 EDT 2021},
month = {Sun Aug 01 00:00:00 EDT 2021}
}
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https://doi.org/10.1016/j.bbabio.2021.148446
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