Nature highlights paper with contribution of András Perczel
Perczel and coworkers identifed a novel type of interaction in proteins using NMR spectroscopy. The paper, published in The Journal of the American Chemical Society, is highlighted by experts Ivano Bertini and Claudio Luchinat in Nature.
In their JACS paper the authors identify and elucidate the unusual chemical shifts of some side-chain carbons in rubredoxin. Using DFT calculations theyshowed that the effect originates from a C-H...S-Fe interaction and is caused by the partial delocalization of the unpaired electron of Fe2+. Although the interaction is weak, it contributes to the stability of the protein in a significant manner. The accompanying Nature paper points to the more general significance of these results including the interpretation of some electron transport phenomena.