Journal
BIOCHEMISTRY
Volume 55, Issue 7, Pages 981-984Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.biochem.6b00041
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Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DESC0001423, DE-FG0205ER15646]
- National Institutes of Health [P01 GM022778]
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The oxygen-evolving complex (OEC) of photosystem II has been studied in the S-3 state by electron paramagnetic resonance, extended X-ray absorption fine structure (EXAFS), and femtosecond X-ray diffraction (XRD). However, the actual structure of the OEC in the S-3 state has yet to be established. Here, we apply hybrid quantum mechanics/molecular mechanics methods and propose a structural model that is consistent with EXAFS and XRD. The model supports binding of water ligands to the cluster in the S-2 -> S-3 transition through a carousel rearrangement around Mn4, inspired by studies of ammonia binding.
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