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

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,...

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Veröffentlicht in:Chemical communications (Cambridge, England) England), 2018, Vol.54 (53), p.7310-7313
Hauptverfasser: Benediktsson, Bardi, Thorhallsson, Albert Th, Bjornsson, Ragnar
Format: Artikel
Sprache:eng
Schlagworte:
Bridging
Crystal structure
Ligands
Mathematical analysis
Vanadium
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Zusammenfassung: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.
ISSN:1359-7345
1364-548X
DOI:10.1039/c8cc03793k