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Observation of CH center dot center dot center dot pi Interactions between Methyl and Carbonyl Groups in Proteins

TitleObservation of CH center dot center dot center dot pi Interactions between Methyl and Carbonyl Groups in Proteins
Publication TypeJournal Article
Year of Publication2017
AuthorsPerras, FA, Marion, D, Boisbouvier, J, Bryce, DL, Plevin, MJ
JournalAngewandte Chemie-International Edition
Volume56
Pagination7564-7567
Date Published06
Type of ArticleArticle
ISBN Number1433-7851
Accession NumberWOS:000403017000041
KeywordsC-H center dot center dot center dot pi interactions, calculations, chemistry, complexes, constants, density functional, hydrogen-bonds, J coupling, NMR spectroscopy, orbitals, proteins, relaxation, resolution, scalar couplings, ubiquitin
Abstract

scalar couplings between methyl and backbone carbonyl groups in proteins. These J couplings are indicative of the presence of noncovalent C-H center dot center dot center dot pi hydrogenbond-like interactions involving the amide pi network. Experimentally detected scalar couplings were corroborated by a natural bond orbital analysis, which revealed the orbital nature of the interaction and the origins of the through-space J couplings. The experimental observation of this type of CH center dot center dot center dot pi interaction adds a new dimension to the study of protein structure, function, and dynamics by NMR spectroscopy.

DOI10.1002/anie.201702626
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