Gas-phase acidities of cysteine-polyglycine peptides: the effect of the cysteine position.

Journal of the American Society for Mass Spectrometry
Kiran Kumar MorishettiJianhua Ren

Abstract

The sequence and conformational effects on the gas-phase acidities of peptides have been studied by using two pairs of isomeric cysteine-polyglycine peptides, CysGly(3,4)NH(2) and Gly(3,4)CysNH(2). The extended Cooks kinetic method was employed to determine the gas-phase acidities using a triple quadrupole mass spectrometer with an electrospray ionization source. The ion activation was achieved via collision-induced dissociation experiments. The deprotonation enthalpies (Delta(acid)H) were determined to be 323.9 +/- 2.5 kcal/mol (CysGly(3)NH(2)), 319.2 +/- 2.3 kcal/mol (CysGly(4)NH(2)), 333.8 +/- 2.1 kcal/mol (Gly(3)CysNH(2)), and 321.9 +/- 2.8 kcal/mol (Gly(4)CysNH(2)), respectively. The corresponding deprotonation entropies (Delta(acid)S) of the peptides were estimated. The gas-phase acidities (Delta(acid)G) were derived to be 318.4 +/- 2.5 kcal/mol (CysGly(3)NH(2)), 314.9 +/- 2.3 kcal/mol (CysGly(4)NH(2)), 327.5 +/- 2.1 kcal/mol (Gly(3)CysNH(2)), and 317.4 +/- 2.8 kcal/mol (Gly(4)CysNH(2)), respectively. Conformations and energetic information of the neutral and anionic peptides were calculated through simulated annealing (Tripos), geometry optimization (AM1), and single point energy calculations (B3LYP/6-31+G(d)), respectiv...Continue Reading

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Citations

Jan 8, 2011·Biopolymers·Byung Jin Byun, Young Kee Kang
Jul 22, 2015·The Journal of Physical Chemistry. B·Chelsea E PlummerCarolyn J Cassady
Jul 28, 2016·The Journal of Physical Chemistry. B·Patrick Batoon, Jianhua Ren
May 30, 2012·European Journal of Mass Spectrometry·Justin B Renaud, Paul M Mayer
Jan 6, 2019·The Journal of Physical Chemistry. B·Can CuiCarolyn J Cassady
Apr 9, 2020·Journal of the American Society for Mass Spectrometry·Shanshan GuanBenjamin J Bythell
Dec 1, 2012·The Journal of Physical Chemistry. B·Samantha S Bokatzian-JohnsonCarolyn J Cassady

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