Aggregation of Complexes Coordinated withN,N′-Bis(5-alkylsalicylidene)ethylenediamine:1H NMR Peak Shifts and Paramagnetic Broadening Investigations

NMR Spectroscopy of Paramagnetic Complexes Part 39*-Natural Abundance *H NMR of Paramagnetic Sandwich Compounds

The methylated metallocenes (MeCp),M with M = V, Cr, Mn, Co, Ni (1-5) were investigated by 'H and 'H NMR spectroscopy at natural abundance. The 2H NMR signals are narrower by a factor of up to 30 compared with the corresponding 'H NMR signals, thus establishing an inexpensive method and a general improvement of the NMR spectra of paramagnetic x-complexes. This has allowed the resolution of the ...

Structure determination of protein-ligand complexes by transferred paramagnetic shifts.

Rational drug design depends on the knowledge of the three-dimensional (3D) structure of complexes between proteins and lead compounds of low molecular weight. A novel nuclear magnetic resonance (NMR) spectroscopy strategy based on the paramagnetic effects from lanthanide ions allows the rapid determination of the 3D structure of a small ligand molecule bound to its protein target in solution a...

NMR of paramagnetic proteins

Paramagnetic shifts in solid-state NMR of proteins to elicit structural information.

The recent observation of pseudocontact shifts (pcs) in (13)C high-resolution solid-state NMR of paramagnetic proteins opens the way to their application as structural restraints. Here, by investigating a microcrystalline sample of cobalt(II)-substituted matrix metalloproteinase 12 [CoMMP-12 (159 AA, 17.5 kDa)], it is shown that a combined strategy of protein labeling and dilution of the parama...

Rapid Measurement of Pseudocontact Shifts in Paramagnetic Proteins by GFT NMR Spectroscopy

Pseudocontact shifts (PCSs) provide valuable structural and dynamic information in (large) proteins. We propose a methodology based on the principle of G-matrix Fourier transform (GFT) NMR spectroscopy for simultaneous and rapid measurement of a large number of PCSs in proteins with a paramagnetic centre. Four experiments, namely, (3,2)D HNNCO, (3,2)D HNN(CO)CA, (3,2)D HNN(COCA)CB and (3,2)D HN...