Revealing the structure of isolated peptides: IR-IR predissociation spectroscopy of protonated triglycine isomers

Voss, Jonathan M.; Fischer, Kaitlyn C.; Garand, Etienne

doi:10.1016/j.jms.2018.03.006

Title: Revealing the structure of isolated peptides: IR-IR predissociation spectroscopy of protonated triglycine isomers

Abstract

Here, we report an isomer specific IR-IR double resonance study of the mass-selected protonated triglycine peptide. Comparison of experimental spectra with calculations reveals the presence of two isomers, with protonation occurring at either the terminal amine site or one of the amide oxygen sites. The amine protonated isomer identified in our experiment contains an atypical cis amide configuration as well as a more typical trans amide. The amide protonated peptide, on the other hand, contains two trans amide moieties. Both isomers are found to be the lowest energy structures for their respective protonation site, but it is unclear, from experiments and calculations, which one is the global minimum. The presence of both in our experiments likely points to kinetic trapping of a higher energy structure. Lastly, the observed frequencies of the NH and OH stretch vibrations are used to estimate the hydrogen-bond strengths present in each isomer, accounting for the relative stabilities of these structures.

Authors:

Voss, Jonathan M. ^[1]; Fischer, Kaitlyn C. ^[1];

^[1]

Univ. of Wisconsin, Madison, WI (United States)

Publication Date:: Thu Mar 08 00:00:00 EST 2018

Research Org.:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1434665

Alternate Identifier(s):: OSTI ID: 1691641

Grant/Contract Number:: SC0010326

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Molecular Spectroscopy

Additional Journal Information:: Journal Volume: 347; Journal Issue: C; Journal ID: ISSN 0022-2852

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Infrared spectroscopy; Ions; Mass spectrometry; Peptide

Citation Formats


                    Voss, Jonathan M., Fischer, Kaitlyn C., and Garand, Etienne. Revealing the structure of isolated peptides: IR-IR predissociation spectroscopy of protonated triglycine isomers.  United States: N. p., 2018. 
Web.  doi:10.1016/j.jms.2018.03.006.

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                    Voss, Jonathan M., Fischer, Kaitlyn C., & Garand, Etienne. Revealing the structure of isolated peptides: IR-IR predissociation spectroscopy of protonated triglycine isomers.  United States.  https://doi.org/10.1016/j.jms.2018.03.006

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                    Voss, Jonathan M., Fischer, Kaitlyn C., and Garand, Etienne. Thu .  
"Revealing the structure of isolated peptides: IR-IR predissociation spectroscopy of protonated triglycine isomers".  United States.  https://doi.org/10.1016/j.jms.2018.03.006.  https://www.osti.gov/servlets/purl/1434665.

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@article{osti_1434665,

  title        = {Revealing the structure of isolated peptides: IR-IR predissociation spectroscopy of protonated triglycine isomers},

  author       = {Voss, Jonathan M. and Fischer, Kaitlyn C. and Garand, Etienne},

  abstractNote = {Here, we report an isomer specific IR-IR double resonance study of the mass-selected protonated triglycine peptide. Comparison of experimental spectra with calculations reveals the presence of two isomers, with protonation occurring at either the terminal amine site or one of the amide oxygen sites. The amine protonated isomer identified in our experiment contains an atypical cis amide configuration as well as a more typical trans amide. The amide protonated peptide, on the other hand, contains two trans amide moieties. Both isomers are found to be the lowest energy structures for their respective protonation site, but it is unclear, from experiments and calculations, which one is the global minimum. The presence of both in our experiments likely points to kinetic trapping of a higher energy structure. Lastly, the observed frequencies of the NH and OH stretch vibrations are used to estimate the hydrogen-bond strengths present in each isomer, accounting for the relative stabilities of these structures.},

  doi          = {10.1016/j.jms.2018.03.006},

  journal      = {Journal of Molecular Spectroscopy},

  number       = C,

  volume       = 347,

  place        = {United States},

  year         = {Thu Mar 08 00:00:00 EST 2018},

  month        = {Thu Mar 08 00:00:00 EST 2018}

}

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https://doi.org/10.1016/j.jms.2018.03.006

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Cited by: 15 works

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Figure 1: An example of a neutral triglycine molecule showing the numbering scheme of N and O groups starting from the amine terminal.

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Works referenced in this record:

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Single-conformation infrared spectra of model peptides in the amide I and amide II regions: Experiment-based determination of local mode frequencies and inter-mode coupling
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Works referencing / citing this record:

The structures and properties of anionic tryptophan complexes
journal, January 2018

Ieritano, Christian; Featherstone, Joshua; Carr, Patrick J. J.
Physical Chemistry Chemical Physics, Vol. 20, Issue 41
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Title: Revealing the structure of isolated peptides: IR-IR predissociation spectroscopy of protonated triglycine isomers

Abstract

Citation Formats

Figures / Tables:

Protonation Sites and Conformations of Peptides of Glycine (Gly 1−5 H + ) by IRMPD Spectroscopy journal, June 2009

Infrared Multiple Photon Dissociation Spectroscopy as Structural Confirmation for GlyGlyGlyH + and AlaAlaAlaH + in the Gas Phase. Evidence for Amide Oxygen as the Protonation Site journal, September 2007

Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update journal, May 1998

Thermodynamics and Reaction Mechanisms of Decomposition of the Simplest Protonated Tripeptide, Triglycine: A Guided Ion Beam and Computational Study journal, February 2017

Biomolecule Analysis by Ion Mobility Spectrometry journal, July 2008

A Database of Alkaline-Earth-Coordinated Peptide Cross Sections: Insight into General Aspects of Structure journal, March 2013

Structural analysis of prion proteins by means of drift cell and traveling wave ion mobility mass spectrometry journal, May 2010

Changes in protein structure monitored by use of gas-phase hydrogen/deuterium exchange journal, March 2015

Gas-Phase H/D Exchange of Sodiated Glycine Oligomers with ND 3 : Exchange Kinetics Do Not Reflect Parent Ion Structures journal, May 2004

Conformational insight into multi-protein signaling assemblies by hydrogen–deuterium exchange mass spectrometry journal, December 2016

The beginning of a beautiful friendship: Cross-linking/mass spectrometry and modelling of proteins and multi-protein complexes journal, March 2011

Chemical cross-linking and mass spectrometry to map three-dimensional protein structures and protein–protein interactions journal, January 2006

Electrospray ionization for mass spectrometry of large biomolecules journal, October 1989

Electrospray ionization-principles and practice journal, January 1990

Charge-state resolved mid-infrared spectroscopy of a gas-phase protein journal, January 2005

The structure of deprotonated tri-alanine and its a 3− fragment anion by IR spectroscopy journal, May 2010

Structural Characterization by IRMPD Spectroscopy and DFT Calculations of Deprotonated Phosphorylated Amino Acids in the Gas Phase journal, July 2009

Infrared multiple photon dissociation spectroscopy of trapped ions journal, January 2011

Vibrational spectroscopy of bare and solvated ionic complexes of biological relevance journal, February 2009

Single-conformation infrared spectra of model peptides in the amide I and amide II regions: Experiment-based determination of local mode frequencies and inter-mode coupling journal, September 2012

Mixed 14/16 Helices in the Gas Phase: Conformation-Specific Spectroscopy of Z-(Gly) n , n = 1, 3, 5 journal, October 2012

Exploring the Mechanism of IR-UV Double-Resonance for Quantitative Spectroscopy of Protonated Polypeptides and Proteins journal, April 2013

Spectroscopic studies of cold, gas-phase biomolecular ions journal, July 2009

Isomer-Specific IR–IR Double Resonance Spectroscopy of D 2 -Tagged Protonated Dipeptides Prepared in a Cryogenic Ion Trap journal, April 2012

Characterizing the Intramolecular H-bond and Secondary Structure in Methylated GlyGlyH+ with H2 Predissociation Spectroscopy journal, August 2011

Intramolecular Hydrogen Bonding Motifs in Deprotonated Glycine Peptides by Cryogenic Ion Infrared Spectroscopy journal, May 2014

Vibrational spectroscopy of isolated copper( ii ) complexes with deprotonated triglycine and tetraglycine peptides journal, January 2015

A dual cryogenic ion trap spectrometer for the formation and characterization of solvated ionic clusters journal, November 2015

Identification of the protonation site of gaseous triglycine: the cis-peptide bond conformation as the global minimum journal, January 2017

Cryogenic Ion Chemistry and Spectroscopy journal, August 2013

Direct proportionality of the hydrogen bonding energy and the intensification of the stretching ν(XH) vibration in infrared spectra journal, July 1999

An empirical correlation between stretching vibration redshift and hydrogen bond length journal, January 2000

A correlation between the proton stretching vibration red shift and the hydrogen bond length in polycrystalline amino acids and peptides journal, January 2005

Infrared studies of the less stable cis form of N-methylformmaide and N-methylacetamide in low-temperature nitrogen matrices and vibrational analyses of the trans and cis forms of these molecules journal, March 1984

Nmr studies of the molecular conformations in the linear oligopeptides H-( L -Ala) n - L -Pro-OH: MOLECULAR CONFORMATIONS journal, October 1976

The structures and properties of anionic tryptophan complexes journal, January 2018

Protonation Sites and Conformations of Peptides of Glycine (Gly ₁₋₅ H ⁺ ) by IRMPD Spectroscopy
journal, June 2009

Infrared Multiple Photon Dissociation Spectroscopy as Structural Confirmation for GlyGlyGlyH ⁺ and AlaAlaAlaH ⁺ in the Gas Phase. Evidence for Amide Oxygen as the Protonation Site
journal, September 2007

Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update
journal, May 1998

Thermodynamics and Reaction Mechanisms of Decomposition of the Simplest Protonated Tripeptide, Triglycine: A Guided Ion Beam and Computational Study
journal, February 2017

Biomolecule Analysis by Ion Mobility Spectrometry
journal, July 2008

A Database of Alkaline-Earth-Coordinated Peptide Cross Sections: Insight into General Aspects of Structure
journal, March 2013

Structural analysis of prion proteins by means of drift cell and traveling wave ion mobility mass spectrometry
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Changes in protein structure monitored by use of gas-phase hydrogen/deuterium exchange
journal, March 2015

Gas-Phase H/D Exchange of Sodiated Glycine Oligomers with ND ₃ : Exchange Kinetics Do Not Reflect Parent Ion Structures
journal, May 2004

Conformational insight into multi-protein signaling assemblies by hydrogen–deuterium exchange mass spectrometry
journal, December 2016

The beginning of a beautiful friendship: Cross-linking/mass spectrometry and modelling of proteins and multi-protein complexes
journal, March 2011

Chemical cross-linking and mass spectrometry to map three-dimensional protein structures and protein–protein interactions
journal, January 2006

Electrospray ionization for mass spectrometry of large biomolecules
journal, October 1989

Electrospray ionization-principles and practice
journal, January 1990

Charge-state resolved mid-infrared spectroscopy of a gas-phase protein
journal, January 2005

The structure of deprotonated tri-alanine and its a 3− fragment anion by IR spectroscopy
journal, May 2010

Structural Characterization by IRMPD Spectroscopy and DFT Calculations of Deprotonated Phosphorylated Amino Acids in the Gas Phase
journal, July 2009

Infrared multiple photon dissociation spectroscopy of trapped ions
journal, January 2011

Vibrational spectroscopy of bare and solvated ionic complexes of biological relevance
journal, February 2009

Single-conformation infrared spectra of model peptides in the amide I and amide II regions: Experiment-based determination of local mode frequencies and inter-mode coupling
journal, September 2012

Mixed 14/16 Helices in the Gas Phase: Conformation-Specific Spectroscopy of Z-(Gly) _n , n = 1, 3, 5
journal, October 2012

Exploring the Mechanism of IR-UV Double-Resonance for Quantitative Spectroscopy of Protonated Polypeptides and Proteins
journal, April 2013

Spectroscopic studies of cold, gas-phase biomolecular ions
journal, July 2009

Isomer-Specific IR–IR Double Resonance Spectroscopy of D ₂ -Tagged Protonated Dipeptides Prepared in a Cryogenic Ion Trap
journal, April 2012

Characterizing the Intramolecular H-bond and Secondary Structure in Methylated GlyGlyH+ with H2 Predissociation Spectroscopy
journal, August 2011

Intramolecular Hydrogen Bonding Motifs in Deprotonated Glycine Peptides by Cryogenic Ion Infrared Spectroscopy
journal, May 2014

Vibrational spectroscopy of isolated copper( ii ) complexes with deprotonated triglycine and tetraglycine peptides
journal, January 2015

A dual cryogenic ion trap spectrometer for the formation and characterization of solvated ionic clusters
journal, November 2015

Identification of the protonation site of gaseous triglycine: the cis-peptide bond conformation as the global minimum
journal, January 2017

Cryogenic Ion Chemistry and Spectroscopy
journal, August 2013

Direct proportionality of the hydrogen bonding energy and the intensification of the stretching ν(XH) vibration in infrared spectra
journal, July 1999

An empirical correlation between stretching vibration redshift and hydrogen bond length
journal, January 2000

A correlation between the proton stretching vibration red shift and the hydrogen bond length in polycrystalline amino acids and peptides
journal, January 2005

Infrared studies of the less stable cis form of N-methylformmaide and N-methylacetamide in low-temperature nitrogen matrices and vibrational analyses of the trans and cis forms of these molecules
journal, March 1984

Nmr studies of the molecular conformations in the linear oligopeptides H-( L -Ala) _n - L -Pro-OH: MOLECULAR CONFORMATIONS
journal, October 1976

The structures and properties of anionic tryptophan complexes
journal, January 2018