Gas-Phase Folding of a Prototypical Protonated Pentapeptide: Spectroscopic Evidence for Formation of a Charge-Stabilized β-Hairpin

J Am Chem Soc. 2016 Mar 2;138(8):2849-57. doi: 10.1021/jacs.6b00093. Epub 2016 Feb 19.

Abstract

Ultraviolet and infrared-ultraviolet (IR-UV) double-resonance photofragment spectroscopy has been carried out in a tandem mass spectrometer to determine the three-dimensional structure of cryogenically cooled protonated C-terminally methyl esterified leucine enkephalin [YGGFL-OMe+H](+). By comparing the experimental IR spectrum of the dominant conformer with the predictions of DFT M05-2X/6-31+G(d) calculations, a backbone structure was assigned that is analogous to that previously assigned by our group for the unmodified peptide [ Burke, N.L.; et al. Int. J. Mass Spectrom. 2015 , 378 , 196 ], despite the loss of a C-terminal OH binding site that was thought to play an important role in its stabilization. Both structures are characterized by a type II' β-turn around Gly(3)-Phe(4) and a γ-turn around Gly(2), providing spectroscopic evidence for the formation of a β-hairpin hydrogen bonding pattern. Rather than disrupting the peptide backbone structure, the protonated N-terminus serves to stabilize the β-hairpin by positioning itself in a pocket above the turn where it can form H-bonds to the Gly(3) and C-terminus C═O groups. This β-hairpin type structure has been previously proposed as the biologically active conformation of leucine enkephalin and its methyl ester in the nonpolar cell membrane environment [ Naito, A.; Nishimura, K. Curr. Top. Med. Chem. 2004 , 4 , 135 - 143 ].

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Drug Stability
  • Enkephalin, Leucine / chemistry*
  • Gases / chemistry
  • Models, Molecular
  • Oligopeptides / chemistry*
  • Protein Folding
  • Protein Structure, Secondary
  • Spectrophotometry, Infrared
  • Spectrophotometry, Ultraviolet

Substances

  • Gases
  • Oligopeptides
  • Enkephalin, Leucine