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High‐Resolution Solid‐State NMR Structure of an Anticancer Agent
Author(s) -
Lange Adam,
Schupp Thomas,
Petersen Frank,
Carlomagno Teresa,
Baldus Marc
Publication year - 2007
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.200600299
Subject(s) - solid state nuclear magnetic resonance , solid state , intermolecular force , chemistry , resolution (logic) , ligand (biochemistry) , high resolution , crystallography , atom (system on chip) , nuclear magnetic resonance spectroscopy , materials science , computational chemistry , stereochemistry , molecule , nuclear magnetic resonance , organic chemistry , physics , computer science , biochemistry , receptor , remote sensing , artificial intelligence , embedded system , geology
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 Å. 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.