High-resolution solid-state NMR structure of an anticancer agent.
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.
Lange
Adam
A
Department for NMR-based Structural Biology, Max-Planck-Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Göttingen, Germany.
Schupp
Thomas
T
Petersen
Frank
F
Carlomagno
Teresa
T
Baldus
Marc
M
D000970:Antineoplastic Agents / Q000737:chemistry*; D034261:Epothilones / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure
D000970:Antineoplastic Agents; D034261:Epothilones; C093788:epothilone B