Structural dependencies of protein backbone 2J NC′ couplings

Nenad Juranić, J. J. Dannenberg, Gabriel Cornilescu, Pedro Salvador, Elena Atanasova, Hee Chul Ahn, Slobodan Macura, John L. Markley, Franklyn G. Prendergast

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

Protein folding can introduce strain in peptide covalent geometry, including deviations from planarity that are difficult to detect, especially for a protein in solution. We have found dependencies in protein backbone 2JNC′ couplings on the planarity and the relative orientation of the sequential peptide planes. These dependences were observed in experimental 2JNC′ couplings from seven proteins, and also were supported by DFT calculations for a model tripeptide. Findings indicate that elevated 2JNC′ couplings may serve as reporters of structural strain in the protein backbone imposed by protein folds. Such information, supplemented with the H-bond strengths derived from h3JNC′ couplings, provides useful insight into the overall energy profile of the protein backbone in solution. Published by Cold Spring Harbor Laboratory Press.

Original languageEnglish (US)
Pages (from-to)768-776
Number of pages9
JournalProtein Science
Volume17
Issue number4
DOIs
StatePublished - Apr 1 2008

Keywords

  • 2JNC′
  • DFT
  • H-bond
  • NMR
  • Protein structure
  • Scalar coupling

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Biology

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    Juranić, N., Dannenberg, J. J., Cornilescu, G., Salvador, P., Atanasova, E., Ahn, H. C., Macura, S., Markley, J. L., & Prendergast, F. G. (2008). Structural dependencies of protein backbone 2J NC′ couplings. Protein Science, 17(4), 768-776. https://doi.org/10.1110/ps.073331608