Dynamic space structure of the Leu-enkephalin molecule in DMSO solution.
The dynamical space structure of the Leu-enkephalin molecule in DMSO solution was described combining the ROE measurements and Monte Carlo energy calculations. The statistical weights for possible Leu-enkephalin conformers were estimated by comparing the NMR-experimental parameters and the same parameters average over statistical samples of molecular structures obtained by Monte Carlo techniques for every low-energy conformer. The statistical weight estimations reveal that the Leu-enkephalin molecule in DMSO solution is apparently represented by a mixture of at least two peptide backbone conformers with the mean statistical weight values of 70% and 30%. Both conformers possess significant local conformational fluctuations. Each of them represents a folded backbone structure with the folding at the Gly2-Gly3 and Gly3-Phe4 fragments occurring simultaneously in solution.
Vesterman
B
B
Institute of Organic Synthesis, Latvian S.S.R. Academy of Science, Riga, USSR.
Saulitis
J
J
Betins
J
J
Liepins
E
E
Nikiforovich
G V
GV
D004121:Dimethyl Sulfoxide; D004743:Enkephalin, Leucine; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D009038:Motion; D011487:Protein Conformation; D012997:Solvents; D013816:Thermodynamics
D012997:Solvents; D004743:Enkephalin, Leucine; D004121:Dimethyl Sulfoxide