Crystallography Reports

, Volume 60, Issue 6, pp 884–888 | Cite as

Analysis of molecular oxygen exit pathways in cyanobacterial photosystem II: Molecular dynamics studies

  • A. G. Gabdulkhakov
  • V. G. Kljashtorny
  • M. V. Dontsova
Structure of Macromolecular Compounds


In thylakoids of cyanobacteria and other photosynthetic organisms, the light-induced production of molecular oxygen is catalyzed by the giant lipid-pigment-protein complex called photosystem II (PSII). The oxygen-evolving complex is buried deep in the lumenal part of PSII, and dioxygen molecules need to pass through the protein environment in order to leave the active site of the enzyme free. Previous studies aimed at finding oxygen channels in PSII were based on either an analysis of the cavities within is static structure or experiments on the insertion of noble gas molecules into PSII crystals under elevated pressure. In these studies, some possible exit pathways for the molecules were found and the static positions of molecular oxygen were determined. In the present work, the oxygen movement in the transport system of PSII is simulated by molecular dynamics.


Crystallography Report Oxygen Molecule Molecular Dynamic Trajectory Manganese Cluster Krypton Atom 
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Copyright information

© Pleiades Publishing, Inc. 2015

Authors and Affiliations

  • A. G. Gabdulkhakov
    • 1
  • V. G. Kljashtorny
    • 1
  • M. V. Dontsova
    • 1
  1. 1.Institute of Protein ResearchRussian Academy of SciencesPushchinoRussia

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