Elucidating the Structures of the Low- and High-pH Mo(V) Species in Respiratory Nitrate Reductase: A Combined EPR, 14,15N HYSCORE, and DFT Study

Julia Rendon, Frédéric Biaso, Pierre Ceccaldi, René Toci, Farida Seduk, Axel Magalon, Bruno Guigliarelli, and Stéphane Grimaldi. Inorg. Chem., 2017, 56 (8), pp 4422–4434. DOI: 10.1021/acs.inorgchem.6b03129

Combining multiple isotope-enrichment strategies in 98Mo and 15N nuclei together with EPR, HYSCORE spectroscopy, and DFT modeling, we propose a structural model of the low-pH Mo(V) species in respiratory nitrate reductase that implies coordination of the metal by a monodentate Asp222 ligand and a hydroxyl moiety. Furthermore, we unveil the peculiar involvement of the conserved Asn52 to the H-bond network around the Mo-cofactor in both low- and high-pH species.

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