title: N-acetylaspartate complexes with calcium and lanthanide ions.
abstract: N-acetylaspartate (NAA) is the one of the most prominent resonances observed in the solvent-suppressed NMR spectrum of the human brain. Although it is present in the brain at about 10 mM, its precise metabolic function is still unclear, We have examined the NAA as a potential chelator for divalent metal ions such as Ca2+. We have employed the perturbations induced by Ln3+ ions in the 1H and 13C NMR spectrum of NAA to monitor formation of NAA complexes. 1H NMR measurements showed that the dissociation constants for the formation of Eu(3+)-NAA, Yb(3+)-NAA, and Ca(2+)-NAA complexes were 0.07, 0.13, and 0.86 mM, respectively. Scatchard analysis of the results indicates the formation of a 1:1 metal-ligand complex. We also inferred the structure of the NAA-metal ion complex from an analysis of paramagnetic perturbations induced in the 1H NMR and 13C NMR spectra of NAA. The structural analysis of the NAA-metal ion complex indicates that the two carboxylic groups participate in chelating the metal ion, forming the binding site for the metal ion.
authors.affiliation: Department of Radiology, Hospital of the University of Pennsylvania, Philadelphia 19104, USA.
authors.forename: Y
authors.initials: Y
authors.lastname: Rubin
authors.forename: G P
authors.initials: GP
authors.lastname: Connelly
authors.forename: R E
authors.initials: RE
authors.lastname: Lenkinski
mesh_terms: D001224:Aspartic Acid / Q000031:analogs & derivatives* / Q000737:chemistry; D001923:Brain Chemistry / Q000502:physiology; D002118:Calcium; D002614:Chelating Agents / Q000737:chemistry*; D006801:Humans; D009682:Magnetic Resonance Spectroscopy; D008674:Metals, Rare Earth / Q000737:chemistry*
chemical_list: D002614:Chelating Agents; D008674:Metals, Rare Earth; D001224:Aspartic Acid; C000179:N-acetylaspartate; D002118:Calcium