Issue 53, 2018
From the journal:

Chemical Communications

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

Bardi Benediktsson, ORCID logo a   Albert Th. Thorhallssona  and  Ragnar Bjornsson ORCID logo *ab  

* Corresponding authors

a Science Institute, University of Iceland, Dunhagi 3, 107 Reykjavik, Iceland

b Department of Inorganic Spectroscopy, Max-Planck-Institut für Chemische Energiekonversion, Stiftstrasse 34-36, 45470 Mülheim an der Ruhr, Germany
E-mail: ragnar.bjornsson@cec.mpg.de

Abstract

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.

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

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Article information

DOI
https://doi.org/10.1039/C8CC03793K
Article type
Communication
Submitted
10 May 2018
Accepted
18 May 2018
First published
23 May 2018
This article is Open Access
Creative Commons BY license

Chem. Commun., 2018,54, 7310-7313

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

B. Benediktsson, A. Th. Thorhallsson and R. Bjornsson, Chem. Commun., 2018, 54, 7310 DOI: 10.1039/C8CC03793K

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