How Much NMR Data Is Required To Determine a Protein–Ligand Complex Structure? (pages 1891–1898)
Ulrich Schieborr, Martin Vogtherr, Bettina Elshorst, Marco Betz, Susanne Grimme, Barbara Pescatore, Thomas Langer, Krishna Saxena and Harald Schwalbe
Article first published online: 13 JUL 2005 | DOI: 10.1002/cbic.200500092
Getting a grip on your complex. An NMR-based approach to solving protein–ligand structures is presented (see figure). An experimental protocol is proposed that starts with calculations that make use of readily available chemical-shift perturbations as experimental constraints. If necessary, more sophisticated experimental results must then be added to improve the accuracy of the protein–ligand complex.