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