title: An NMR strategy for obtaining multiple conformational constraints for 15N-13C spin-pair labelled organic solids.
abstract: This work demonstrates a solid-state NMR strategy for extracting multiple interatomic distance and angle constraints from moderately complex solid organic compounds containing a single (13)C label and a single (15)N label. It is shown that the constraints obtained for the compound cimetidine, with the labels placed at positions directed by the standard synthetic route, are sufficient to provide reliable estimates of 5 of the 8 torsional degrees of freedom in the molecule and are consistent with a molecular conformation close to that determined by crystallography. This strategy will be useful for determining the conformations of sparsely-labelled small molecules in motionally restrained environments, such as within the binding sites of membrane-embedded receptors.
authors.affiliation: School of Biological Sciences, University of Liverpool, Crown Street, Liverpool, UKL69 7ZB. middlea@liv.ac.uk
authors.forename: Jillian
authors.initials: J
authors.lastname: Madine
authors.forename: David A
authors.initials: DA
authors.lastname: Middleton
mesh_terms: D000465:Algorithms; D002247:Carbon Isotopes / Q000737:chemistry*; D003198:Computer Simulation; D003461:Crystallography / Q000379:methods; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D009587:Nitrogen Isotopes / Q000737:chemistry*; D009930:Organic Chemicals / Q000737:chemistry*; D011208:Powders; D013113:Spin Labels
chemical_list: D002247:Carbon Isotopes; D009587:Nitrogen Isotopes; D009930:Organic Chemicals; D011208:Powders; D013113:Spin Labels