Molecular recognition and screening using a 15N group selective STD NMR method

K. Kövér, Patrick Groves, Jesús Jiménez-Barbero, G. Batta

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

We present a novel saturation transfer difference (STD) experiment where group selective (GS) saturation of amide protons in 15N labeled hosts is achieved. It is demonstrated that a train of BIRDd pulses that inverts only protons attached to 15N indeed results in saturation of the amide protons, while the background proton magnetization is much less affected. The undesired effect of partial saturation of the unlabeled protons can be completely cancelled out in difference spectra by switching the 15N carrier between the on- and the off-resonance frequencies. As a result, clean and artifact-free STD spectra are obtained without the need of time-consuming optimization of experimental parameters and acquiring control spectra in the absence of the host. The use of the 15N-GS STD experiment is demonstrated for the case of a glycopeptide antibiotic (dimeric eremomycin)-cell-wall analogue peptide (N-Ac-D-Ala) model system where the host and guest 1H signals overlap. The application seems feasible for ligand screening against proteins without the prerequisite of a clean on-resonance frequency or defined ligand library. The new experiment can be used as the basis for studying intermolecular interactions where the standard STD experiment is difficult to optimize.

Original languageEnglish
Pages (from-to)11579-11582
Number of pages4
JournalJournal of the American Chemical Society
Volume129
Issue number37
DOIs
Publication statusPublished - Sep 19 2007

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Molecular recognition
Protons
Screening
Nuclear magnetic resonance
Amides
Experiments
Ligands
Glycopeptides
Antibiotics
Artifacts
Cell Wall
Peptides
Magnetization
Anti-Bacterial Agents
Proteins

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Molecular recognition and screening using a 15N group selective STD NMR method. / Kövér, K.; Groves, Patrick; Jiménez-Barbero, Jesús; Batta, G.

In: Journal of the American Chemical Society, Vol. 129, No. 37, 19.09.2007, p. 11579-11582.

Research output: Contribution to journalArticle

Kövér, K. ; Groves, Patrick ; Jiménez-Barbero, Jesús ; Batta, G. / Molecular recognition and screening using a 15N group selective STD NMR method. In: Journal of the American Chemical Society. 2007 ; Vol. 129, No. 37. pp. 11579-11582.
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