Abstract
“Plant-type” ferredoxins (Fds) in the thylakoid membranes of plants, algae, and cyanobacteria possess a single [2Fe-2S] cluster in active sites and mediate light-induced electron transfer from Photosystem I reaction centers to various Fd-dependent enzymes. Structural knowledge of plant-type Fds is relatively limited to static structures, and the detailed behavior of oxidized and reduced Fds has not been fully elucidated. It is important that the investigations of the effects of active-center reduction on the structures and dynamics for elucidating electron-transfer mechanisms. In this study, model systems of oxidized and reduced Fds were constructed from the high-resolution crystal structure of Chlamydomonas reinhardtii Fd1, and three 200 ns molecular dynamics simulations were performed for each system. The force field parameters of the oxidized and reduced active centers were independently obtained using quantum chemical calculations. There were no substantial differences in the global conformations of the oxidized and reduced forms. In contrast, active-center reduction affected the hydrogen-bond network and compactness of the surrounding residues, leading to the increased flexibility of the side chain of Phe61, which is essential for the interaction between Fd and the target protein. These computational results will provide insight into the electron-transfer mechanisms in the Fds.
Funder
Japan Society for the Promotion of Science
Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan
FY 2022 President’s Discretionary Grants, Kitami Institute of Technology
Subject
Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Spectroscopy,Molecular Biology,General Medicine,Catalysis
Reference41 articles.
1. The structure of iron-sulfur proteins;Sticht;Prog. Biophys. Mol. Biol.,1998
2. Midpoint redox potentials of plant and algal ferredoxins;Cammack;Biochem. J.,1977
3. The two-iron ferredoxins in spinach, parsley, pig adrenal cortex, Azotobacter vinelandii, and Clostridium pasteurianum: Studies by magnetic field Mössbauer spectroscopy;Dunham;Biochim. Biophys. Acta Bioenerg.,1971
4. Identification of localized redox states in plant-type two-iron ferredoxins using the nuclear Overhauser effect;Dugad;Biochemistry,1990
5. Alberts, B., Bray, D., Hopkin, K., Johnson, A.D., Lewis, J., Raff, M., Roberts, K., and Walter, P. (2013). Essential Cell Biology, Garland Science. [4th ed.].
Cited by
2 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献