Structural dynamics in the water and proton channels of photosystem II during the S2 to S3 transition

Rana Hussein, Mohamed Ibrahim, Asmit Bhowmick, Philipp S. Simon, Ruchira Chatterjee, Louise Lassalle, Margaret Doyle, Isabel Bogacz, In-Sik Kim, Mun Hon Cheah, Sheraz Gul, Casper Lichtenberg, Petko Chernev, Cindy C. Pham, Iris D. Young, Sergio Carbajo, Franklin D. Fuller, Roberto Alonso-Mori, Alex Batyuk, Kyle D. Sutherlin, Aaron S. Brewster, Robert Bolotovsky, Derek Mendez, James M. Holton, Nigel W. Moriarty, Paul D. Adams, Uwe Bergmann, Nicholas K. Sauter, Holger Dobbek, Johannes Messinger (), Athina Zouni (), Jan Kern (), Vittal K. Yachandra () and Junko Yano ()
Additional contact information
Rana Hussein: Institut für Biologie, Humboldt-Universität zu Berlin
Mohamed Ibrahim: Institut für Biologie, Humboldt-Universität zu Berlin
Asmit Bhowmick: Lawrence Berkeley National Laboratory
Philipp S. Simon: Lawrence Berkeley National Laboratory
Ruchira Chatterjee: Lawrence Berkeley National Laboratory
Louise Lassalle: Lawrence Berkeley National Laboratory
Margaret Doyle: Lawrence Berkeley National Laboratory
Isabel Bogacz: Lawrence Berkeley National Laboratory
In-Sik Kim: Lawrence Berkeley National Laboratory
Mun Hon Cheah: Uppsala University
Sheraz Gul: Lawrence Berkeley National Laboratory
Casper Lichtenberg: Uppsala University
Petko Chernev: Uppsala University
Cindy C. Pham: Lawrence Berkeley National Laboratory
Iris D. Young: Lawrence Berkeley National Laboratory
Sergio Carbajo: Linac Coherent Light Source, SLAC National Accelerator Laboratory
Franklin D. Fuller: Linac Coherent Light Source, SLAC National Accelerator Laboratory
Roberto Alonso-Mori: Linac Coherent Light Source, SLAC National Accelerator Laboratory
Alex Batyuk: Linac Coherent Light Source, SLAC National Accelerator Laboratory
Kyle D. Sutherlin: Lawrence Berkeley National Laboratory
Aaron S. Brewster: Lawrence Berkeley National Laboratory
Robert Bolotovsky: Lawrence Berkeley National Laboratory
Derek Mendez: Lawrence Berkeley National Laboratory
James M. Holton: Lawrence Berkeley National Laboratory
Nigel W. Moriarty: Lawrence Berkeley National Laboratory
Paul D. Adams: Lawrence Berkeley National Laboratory
Uwe Bergmann: University of Wisconsin–Madison
Nicholas K. Sauter: Lawrence Berkeley National Laboratory
Holger Dobbek: Institut für Biologie, Humboldt-Universität zu Berlin
Johannes Messinger: Uppsala University
Athina Zouni: Institut für Biologie, Humboldt-Universität zu Berlin
Jan Kern: Lawrence Berkeley National Laboratory
Vittal K. Yachandra: Lawrence Berkeley National Laboratory
Junko Yano: Lawrence Berkeley National Laboratory

Nature Communications, 2021, vol. 12, issue 1, 1-16

Abstract: Abstract Light-driven oxidation of water to molecular oxygen is catalyzed by the oxygen-evolving complex (OEC) in Photosystem II (PS II). This multi-electron, multi-proton catalysis requires the transport of two water molecules to and four protons from the OEC. A high-resolution 1.89 Å structure obtained by averaging all the S states and refining the data of various time points during the S2 to S3 transition has provided better visualization of the potential pathways for substrate water insertion and proton release. Our results indicate that the O1 channel is the likely water intake pathway, and the Cl1 channel is the likely proton release pathway based on the structural rearrangements of water molecules and amino acid side chains along these channels. In particular in the Cl1 channel, we suggest that residue D1-E65 serves as a gate for proton transport by minimizing the back reaction. The results show that the water oxidation reaction at the OEC is well coordinated with the amino acid side chains and the H-bonding network over the entire length of the channels, which is essential in shuttling substrate waters and protons.

Date: 2021
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DOI: 10.1038/s41467-021-26781-z

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