Ion mobility spectrometry, infrared dissociation spectroscopy, and ab initio computations toward structural characterization of the deprotonated leucine-enkephalin peptide anion in the gas phase

J Phys Chem A. 2014 Sep 18;118(37):8453-63. doi: 10.1021/jp501772d. Epub 2014 Jun 19.

Abstract

Although the sequencing of protonated proteins and peptides with tandem mass spectrometry has blossomed into a powerful means of characterizing the proteome, much less effort has been directed at their deprotonated analogues, which can offer complementary sequence information. We present a unified approach to characterize the structure and intermolecular interactions present in the gas-phase pentapeptide leucine-enkephalin anion by several vibrational spectroscopy schemes as well as by ion-mobility spectrometry, all of which are analyzed with the help of quantum-chemical computations. The picture emerging from this study is that deprotonation takes place at the C terminus. In this configuration, the excess charge is stabilized by strong intramolecular hydrogen bonds to two backbone amide groups and thus provides a detailed picture of a potentially common charge accommodation motif in peptide anions.

Publication types

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

MeSH terms

  • Enkephalin, Leucine / chemistry*
  • Gases / chemistry*
  • Hydrogen Bonding
  • Mass Spectrometry
  • Models, Molecular
  • Peptide Fragments / chemistry*
  • Protein Conformation
  • Protons*
  • Quantum Theory*
  • Spectrophotometry, Infrared

Substances

  • Gases
  • Peptide Fragments
  • Protons
  • Enkephalin, Leucine