QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure
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Útgefandi
Royal Society of Chemistry (RSC)
Útdráttur
A new 1.2 Å crystal structure of vanadium nitrogenase, isolated under turnover conditions, recently revealed a light atom ligand (OH or NH) replacing the bridging S2B sulfide of the FeV cofactor. QM/MM calculations on the new structure now reveal the light-atom ligand to be a bridging hydroxo group, probably derived from water binding to the cofactor.
Lýsing
Efnisorð
Materials Chemistry, Electronic, Optical and Magnetic Materials, General Chemistry, Surfaces, Coatings and Films, Metals and Alloys, Ceramics and Composites, Catalysis, Efnafræði, Ástand efnis, Málmar, Kristallafræði, Efnasambönd
Citation
Benediktsson, B., Thorhallsson, A. T., & Bjornsson, R. (2018). QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure. Chemical Communications, 54(53), 7310-7313. doi:10.1039/C8CC03793K