Release of a Proton and Formation of a Low-Barrier Hydrogen Bond between Tyrosine D and D2-His189 in Photosystem II.

ABSTRACT: In photosystem II (PSII), the second-lowest oxidation state (S₁) of the oxygen-evolving Mn₄CaO₅ cluster is the most stable, as the radical form of the redox-active D2-Tyr160 is considered to be a candidate that accepts an electron from the lowest oxidation state (S₀) in the dark. Using quantum mechanical/molecular mechanical calculations, we investigated the redox potential (E _m) of TyrD and its H-bond partner, D2-His189. The potential energy profile indicates that the release of a proton from the TyrD...D2-His189 pair leads to the formation of a low-barrier H-bond. The E _m depends on the H⁺ position along the low-barrier H-bond, e.g., 680 mV when the H⁺ is at the D2-His189 moiety and 800

SUBMITTER: Mandal M 

PROVIDER: S-EPMC9955220 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature