Computer modelling of the 3-dimensional structures of the cyanobacterial hepatotoxins microcystin-LR and nodularin.
The 3-dimensional structures of two cyanobacterial hepatotoxins microcystin-LR, a cyclic heptapeptide and nodularin, a cyclic pentapeptide, and the novel amino acid ADDA (3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-4,6-decadienoic acid) were constructed, and optimized using the CHEM-X molecular mechanics program. The peptide rings were planar and of rectangular shape. Optimized ADDA formed a U-shape and a difference in the orientation of ADDA with respect to the peptide ring of the two hepatotoxins was observed.
Lanaras
T
T
Department of Botany, University of Thessaloniki, Greece.
Cook
C M
CM
Eriksson
J E
JE
Meriluoto
J A
JA
Hotokka
M
M
D003198:Computer Simulation; D000458:Cyanobacteria; D008099:Liver / Q000187:drug effects*; D008387:Marine Toxins / Q000737:chemistry*; D052998:Microcystins; D008956:Models, Chemical; D010456:Peptides, Cyclic / Q000737:chemistry* / Q000633:toxicity; D011487:Protein Conformation
D008387:Marine Toxins; D052998:Microcystins; D010456:Peptides, Cyclic; C063998:nodularin; C057862:cyanoginosin LR