title: Conformational studies of free and Li+ complexed jasplakinolide, a cyclic depsipeptide from the Fijian marine sponge Jaspis splendens.
abstract: The complexation of Li+ to jasplakinolide, a marine sponge derived cyclic depsipeptide showed preferential binding to two out of four carbonyl oxygens (C-10, C-14) and the electrons of the aromatic system of the beta-tyrosine amino acid residue. This is in contrast to previous results obtained by others who proposed complexation to three out of four available carbonyl oxygens (C-1, C-10, C-14). The structure of the complex in CD3CN was determined by NOE restrained molecular dynamic calculations. Structures of the uncomplexed jasplakinolide were calculated in CDCl3 and CD3CN for comparison.
authors.affiliation: Marine Natural Products Laboratory, Department of Chemistry, University of Aberdeen, Scotland, UKAB24 3UE.
authors.forename: Jioji N
authors.initials: JN
authors.lastname: Tabudravu
authors.forename: Linda A
authors.initials: LA
authors.lastname: Morris
authors.forename: Bruce F
authors.initials: BF
authors.lastname: Milne
authors.forename: Marcel
authors.initials: M
authors.lastname: Jaspars
mesh_terms: D000818:Animals; D003198:Computer Simulation; D047630:Depsipeptides / Q000737:chemistry* / Q000302:isolation & purification; D008094:Lithium / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D011161:Porifera / Q000737:chemistry*; D011487:Protein Conformation; D012997:Solvents / Q000737:chemistry
chemical_list: D047630:Depsipeptides; D012997:Solvents; C057531:jasplakinolide; D008094:Lithium