Metalloproteins constitute a significant fraction of the proteome of all organisms and their characterization is critical for both basic sciences and biomedical applications. A large portion of metalloproteins bind paramagnetic metal ions, and paramagnetic NMR has been widely used in their structural characterization. However, the signals of nuclei in the immediate vicinity of the metal center are often broadened beyond detection. In this work, we show that it is possible to determine the coordination environment of the paramagnetic metal in the protein at a resolution inaccessible to other techniques. Taking the structure of a diamagnetic analogue as a starting point, a geometry optimization is carried out by fitting the pseudocontact shifts obtained from first principles Quantum Chemical calculations to the experimental ones.

A high-resolution view of the coordination environment in a paramagnetic metalloprotein from its magnetic properties / Ravera, Enrico; Gigli, Lucia; Suturina, Elizaveta A; Calderone, Vito; Fragai, Marco; Parigi, Giacomo; Luchinat, Claudio. - In: ANGEWANDTE CHEMIE. INTERNATIONAL EDITION. - ISSN 1433-7851. - STAMPA. - 60:(2021), pp. 14960-14966. [10.1002/anie.202101149]

A high-resolution view of the coordination environment in a paramagnetic metalloprotein from its magnetic properties

Ravera, Enrico;Gigli, Lucia;Calderone, Vito;Fragai, Marco;Parigi, Giacomo;Luchinat, Claudio
2021

Abstract

Metalloproteins constitute a significant fraction of the proteome of all organisms and their characterization is critical for both basic sciences and biomedical applications. A large portion of metalloproteins bind paramagnetic metal ions, and paramagnetic NMR has been widely used in their structural characterization. However, the signals of nuclei in the immediate vicinity of the metal center are often broadened beyond detection. In this work, we show that it is possible to determine the coordination environment of the paramagnetic metal in the protein at a resolution inaccessible to other techniques. Taking the structure of a diamagnetic analogue as a starting point, a geometry optimization is carried out by fitting the pseudocontact shifts obtained from first principles Quantum Chemical calculations to the experimental ones.
2021
60
14960
14966
Ravera, Enrico; Gigli, Lucia; Suturina, Elizaveta A; Calderone, Vito; Fragai, Marco; Parigi, Giacomo; Luchinat, Claudio
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/1226084
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