Calculating three-dimensional molecular structure of paliurine B from atom-atom distance and restrained energy minimization.
The conformation of paliurine B, a 13-membered cyclopeptide alkaloid isolated from Paliurus ramosissimus, has been determined from 2D NMR and distance geometry, followed by the restrained energy minimization calculation. The conformation of the 13-membered ring is well-defined but that of the acyclic dipeptide tail region is relatively disordered. In addition, the cavity in the 13-membered ring is just large enough to insert a magnesium ion but is a little small for calcium or sodium ions.
Yu
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Chemistry Department, National Tsing Hua University, Hsinchi, Taiwan.
Tseng
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Lee
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D000470:Alkaloids / Q000737:chemistry*; D004121:Dimethyl Sulfoxide; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D010456:Peptides, Cyclic / Q000737:chemistry*; D010936:Plant Extracts / Q000737:chemistry*
D000470:Alkaloids; D010456:Peptides, Cyclic; D010936:Plant Extracts; C080475:paliurine B; D004121:Dimethyl Sulfoxide