Conformational analysis of a novel cyclic enkephalin analogue using NMR and EDMC calculations.
Conformational space of a novel cyclic enkephalin analogue, cyclo(N(epsilon),N(epsilon')-carbonyl-D-Lys2,Lys5)enkephalin amide, was exhaustively examined. A large number of conformations was selected and clustered into families on the basis of their structure and energy. For representative conformations ROESY spectra were generated and their linear combination was fitted to the spectra measured in water and Me2SO-d6. This procedure yielded an ensemble of most populated conformations of the peptide in the two solvents.
Sidor
M
M
Laboratory of Biological NMR, Institute of Biochemistry and Biophysics, Polish Academy of Sciences, Warszawa.
Wójcik
J
J
Pawlak
D
D
Izdebski
J
J
D000577:Amides / Q000737:chemistry; D004745:Enkephalins / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D009010:Monte Carlo Method; D011487:Protein Conformation; D011522:Protons; D055672:Static Electricity; D013816:Thermodynamics
D000577:Amides; D004745:Enkephalins; D011522:Protons; C107672:enkephalinamide, cyclo(N,N'-carbonyl-lysyl(2,5))-