High-resolution solid-state NMR structure of an anticancer agent
Authors: Lange A, Schupp T, Petersen F, Carlomagno T, Baldus M
CellNetworks People: Carlomagno Teresa
Journal: ChemMedChem. 2007 Apr;2(4):522-7

We demonstrate that solid-state NMR methods can be used to rapidly determine the high-resolution 3D structure of Epothilone B in the polycrystalline state. The solid-state NMR structures exhibit an average heavy atom RMSD to the mean structure of 0.14 A. The 3D-structural analysis leads to stereospecific assignments and provides insight into the influence of intermolecular interactions upon ssNMR chemical-shift parameters. Our results pave the way to the study of ligand-microtubule interactions in a noncrystalline and insoluble environment at atomic level.