Conformational Changes and H-Bond Rearrangements during Quinone Release in Photosystem II.

ABSTRACT: In photosystem II (PSII) and photosynthetic reaction centers from purple bacteria (PbRC), the electron released from the electronically excited chlorophyll is transferred to the terminal electron acceptor quinone, Q_B. Q_B accepts two electrons and two protons before leaving the protein. We investigated the molecular mechanism of quinone exchange in PSII, conducting molecular dynamics (MD) simulations and quantum mechanical/molecular mechanical (QM/MM) calculations. MD simulations suggest that the release of Q_B leads to the transformation of the short helix (D1-Phe260 to D1-Ser264), which is adjacent to the stromal helix de (D1-Asn247 to D1-Ile259), into a loop and to the formation of a water-intake channel. Water molecules enter the Q_B bind

SUBMITTER: Sugo Y 

PROVIDER: S-EPMC9454826 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature