Affinity NMR can be used to produce an edited NMR spectrum that identifies ligands that bind to
vancomycin from solution mixtures containing nonbinding molecules. The Diffusion EnCODEd
Spectroscopy (DECODES) experiment performed directly on the same sample can be used to
determine the structure of the binding ligands without the need for a physical separation step.
The all-d amino acid tetrapeptides DDFA and DDFS, known ligands for vancomycin, were identified
in the presence of eight nonbinding tetrapeptides. The bound-ligand signals in the two-dimensional
DECODES spectrum are readily identified by comparison with the spectral patterns of the
vancomycin cross-peaks in the 2D total correlation spectroscopy and correlation spectroscopy spectra.
The screening of solution mixtures of molecules for direct detection of molecular interactions and
structural identification of the interacting ligands provides a powerful new tool to complement
methods, such as affinity MS, which rely on the physical separation of mixture components to
identify molecular interactions. The solution mixtures of compounds for screening by affinity NMR
could come from any source where the components are in similar relative amounts, including
synthesis by combinatorial chemistry methods.
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