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Observation of CH⋅⋅⋅π Interactions between Methyl and Carbonyl Groups in Proteins

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Author(s)

  • Frédéric A Perras
  • Dominique Marion
  • Jérôme Boisbouvier
  • David L Bryce
  • Michael J Plevin

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Publication details

JournalAngewandte Chemie International Edition
DateAccepted/In press - 20 Apr 2017
DatePublished (current) - 22 May 2017
Number of pages5
Pages (from-to)1-5
Original languageEnglish

Abstract

Protein structure and function is dependent on myriad noncovalent interactions. Direct detection and characterization of these weak interactions in large biomolecules, such as proteins, is experimentally challenging. Herein, we report the first observation and measurement of long-range "through-space" scalar couplings between methyl and backbone carbonyl groups in proteins. These J couplings are indicative of the presence of noncovalent C-H⋅⋅⋅π hydrogen-bond-like interactions involving the amide π 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⋅⋅⋅π interaction adds a new dimension to the study of protein structure, function, and dynamics by NMR spectroscopy.

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© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details.

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  • Journal Article

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