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QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure

QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure


Titill: QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure
Höfundur: Benediktsson, Bardi   orcid.org/0000-0002-1578-9126
Þórhallsson, Albert Þ.
Bjornsson, Ragnar   orcid.org/0000-0003-2167-8374
Útgáfa: 2018
Tungumál: Enska
Umfang: 7310-7313
Háskóli/Stofnun: Háskóli Íslands
University of Iceland
Svið: Verkfræði- og náttúruvísindasvið (HÍ)
School of Engineering and Natural Sciences (UI)
Deild: Raunvísindastofnun (HÍ)
Science Institute (UI)
Birtist í: Chemical Communications;54(53)
ISSN: 1359-7345
1364-548X (eISSN)
DOI: 10.1039/C8CC03793K
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
URI: https://hdl.handle.net/20.500.11815/816

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Tilvitnun:

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

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.

Leyfi:

Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence

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