Solution structure determination of oligoureas using methylene spin state selective NMR at 13C natural abundance

Magnetic Resonance in Chemistry : MRC
Gilles GuichardEmeric Miclet

Abstract

Ability of N,N'-linked oligoureas containing proteinogenic side chains to adopt a stable helix conformation in solution has been described recently. NMR as well as circular dichroism (CD) spectroscopies were employed to gain insight into their specific fold. It is herein proposed to extend the structural information available on these peptidomimetics by an advantageous use of a methylene spin state selective NMR experiment. Homodecoupling provided by the pulse scheme made it possible to readily measure conformation-dependent (3)J(HH) constants that are difficult if not impossible to obtain with standard NMR experiments. Adding those couplings to the NMR restraints improved the quality of the structure calculations significantly, as judged by a ca 30% decrease of the root mean square deviation (RMSD) obtained over an ensemble of 20 structures. Moreover, accurate determination of individual (1)J(CH) couplings within each methylene group revealed uniform values throughout the oligourea sequence, with (1)J(CH) systematically slightly larger for the pro-S hydrogen than for the pro-R. As shown in this study, the methylene spin state selective NMR experiment displays a good intrinsic sensitivity and could therefore provide valuable st...Continue Reading

References

Nov 1, 1995·Journal of Biomolecular NMR·F DelaglioA Bax
May 1, 1996·Journal of Magnetic Resonance. Series B·C DhalluinG Lippens
Nov 17, 2001·Chemical Reviews·R P ChengW F DeGrado
Oct 31, 2002·Journal of the American Chemical Society·Alice GlättliWilfred F van Gunsteren
Aug 26, 2004·Journal of the American Chemical Society·Emeric MicletAd Bax
May 25, 2006·Chemistry & Biology·Aude VioletteGilles Guichard
Aug 10, 2006·Chemical Communications : Chem Comm·Xiang Li, Dan Yang
Mar 3, 2007·Journal of Biomolecular NMR·Jürgen M Schmidt
Mar 29, 2007·The Journal of Physical Chemistry. B·Mark T OakleyJonathan D Hirst
Apr 1, 1995·Journal of Biomolecular NMR·G LippensJ M Wieruszeski

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Citations

Aug 8, 2015·Angewandte Chemie·Céline DouatGilles Guichard
May 27, 2010·Organic & Biomolecular Chemistry·Lucile Fischer, Gilles Guichard
Jan 6, 2012·Organic & Biomolecular Chemistry·Christopher AisenbreyBurkhard Bechinger
Mar 1, 2013·Journal of the American Chemical Society·Nagendar PendemGilles Guichard
Feb 5, 2019·Journal of the American Chemical Society·Caterina Maria LombardoGilles Guichard

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