Solvent polarity controls the helical conformation of short peptides rich in Calpha-tetrasubstituted amino acids

Chemistry. 2007;13(2):407-16. doi: 10.1002/chem.200600719.

Abstract

The two peptides, rich in C(alpha)-tetrasubstituted amino acids, Ac-[Aib-L-(alphaMe)Val-Aib](2)-L-His-NH(2) (1) and Ac-[Aib-L-(alphaMe)Val-Aib](2)-O-tBu (2 a) are prevalently helical. They present the unique property of changing their conformation from the alpha- to the 3(10)-helix as a function of the polarity of the solvent: alpha in more polar solvents, 3(10) in less polar ones. Conclusive evidence of this reversible change of conformation is reported on the basis of the circular dichroism (CD) spectra and a detailed two-dimensional NMR analysis in two solvents (trifluoroethanol and methanol) refined with molecular dynamics calculations. The X-ray diffractometric analysis of the crystals of both peptides reveals that they assume a prevalent 3(10)-helix conformation in the solid state. This conformation is practically superimposable on that obtained from the NMR analysis of 1 in methanol. The NMR results further validate the reported CD signature of the 3(10)-helix and the use of the CD technique for its assessment.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amino Acids / chemistry*
  • Circular Dichroism
  • Crystallography, X-Ray
  • Hydrogen Bonding
  • Methanol / chemistry
  • Models, Molecular
  • Molecular Structure
  • Nuclear Magnetic Resonance, Biomolecular
  • Oligopeptides / chemistry*
  • Protein Structure, Secondary
  • Solvents / chemistry*
  • Temperature
  • Trifluoroethanol / chemistry

Substances

  • Amino Acids
  • Oligopeptides
  • Solvents
  • acetyl-aminoisobutyryl-alpha-methylvalyl-aminoisobutyryl-aminoisobutyryl-alpha-methylvalyl-aminoisobutyryl-histidinamide
  • Trifluoroethanol
  • Methanol