Are carboxyl groups the most acidic sites in amino acids? Gas-phase acidity, H/D exchange experiments, and computations on cysteine and its conjugate base

J Am Chem Soc. 2007 May 2;129(17):5403-7. doi: 10.1021/ja0666194. Epub 2007 Apr 10.

Abstract

Hydrogen-deuterium exchange experiments were carried out on the conjugate base of cysteine with four different deuterated alcohols. Three H/D exchanges are observed to take place in each case, and a relay mechanism which requires the SH and CO2H groups to have similar acidities and subsequently proceeds through a zwitterionic intermediate is proposed. Gas-phase acidity measurements also were carried out in a quadrupole ion trap using the extended kinetic method and in a Fourier transform mass spectrometer by an equilibrium determination. The results are in excellent accord with each other and high-level ab initio and density functional theory calculations and indicate that the side-chain thiol in cysteine is more acidic than the carboxyl group by 3.1 kcal mol-1. Deprotonated cysteine is thus predicted to be a thiolate ion. A zwitterionic species also was located on the potential energy surface, but it is energetically unfavorable (+10.1 kcal mol-1).

Publication types

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

MeSH terms

  • Acids / chemistry
  • Amino Acids / chemistry*
  • Benzyl Alcohol / chemistry
  • Cysteine / chemistry*
  • Deuterium / chemistry
  • Fourier Analysis
  • Gases
  • Hydrogen / chemistry
  • Hydrogen Bonding
  • Mass Spectrometry
  • Molecular Conformation
  • Spectrometry, Mass, Electrospray Ionization
  • Sulfhydryl Compounds / chemistry

Substances

  • Acids
  • Amino Acids
  • Gases
  • Sulfhydryl Compounds
  • Hydrogen
  • Deuterium
  • Cysteine
  • Benzyl Alcohol