Abstract
The oxygen-evolving complex (OEC) of photosystem II has been studied in the S3 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 S3 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 S2 → S3 transition through a carousel rearrangement around Mn4, inspired by studies of ammonia binding.
| Original language | English |
|---|---|
| Pages (from-to) | 981-984 |
| Number of pages | 4 |
| Journal | Biochemistry |
| Volume | 55 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - Mar 1 2016 |
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ASJC Scopus subject areas
- Biochemistry
Cite this
S3 State of the O2-Evolving Complex of Photosystem II : Insights from QM/MM, EXAFS, and Femtosecond X-ray Diffraction. / Askerka, Mikhail; Wang, Jimin; Vinyard, David J.; Brudvig, Gary W; Batista, Victor S.
In: Biochemistry, Vol. 55, No. 7, 01.03.2016, p. 981-984.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - S3 State of the O2-Evolving Complex of Photosystem II
T2 - Insights from QM/MM, EXAFS, and Femtosecond X-ray Diffraction
AU - Askerka, Mikhail
AU - Wang, Jimin
AU - Vinyard, David J.
AU - Brudvig, Gary W
AU - Batista, Victor S.
PY - 2016/3/1
Y1 - 2016/3/1
N2 - The oxygen-evolving complex (OEC) of photosystem II has been studied in the S3 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 S3 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 S2 → S3 transition through a carousel rearrangement around Mn4, inspired by studies of ammonia binding.
AB - The oxygen-evolving complex (OEC) of photosystem II has been studied in the S3 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 S3 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 S2 → S3 transition through a carousel rearrangement around Mn4, inspired by studies of ammonia binding.
UR - http://www.scopus.com/inward/record.url?scp=84959378189&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84959378189&partnerID=8YFLogxK
U2 - 10.1021/acs.biochem.6b00041
DO - 10.1021/acs.biochem.6b00041
M3 - Article
VL - 55
SP - 981
EP - 984
JO - Biochemistry
JF - Biochemistry
SN - 0006-2960
IS - 7
ER -