title: A Database of Transition-Metal-Coordinated Peptide Cross-Sections: Selective Interaction with Specific Amino Acid Residues.
abstract: Ion mobility mass spectrometry (IMS-MS) techniques were used to generate a database of 2288 collision cross sections of transition-metal-coordinated tryptic peptide ions. This database consists of cross sections for 1253 [Pep + X]2+and 1035 [Pep + X + H]3+, where X2+corresponds to Mn2+, Co2+, Ni2+, Cu2+, or Zn2+. This number of measurements enables the extraction of structural trends for transition-metal-coordinated peptide ions. The range of structures and changes in collision cross sections for X2+-coordinated species (compared with protonated species of the same charge state) is similar to Mg2+-coordinated species. This suggests that the structures are largely determined by similarities in cation size with differences among the cross section distributions presumably caused by X2+interactions with specific functional groups offered by the residue R-groups or the peptide backbone. Cross section contributions for individual residues upon X2+solvation are assessed with the derivation of intrinsic size parameters (ISPs). The comparison of the [Pep + X]2+ISPs with those previously reported for [Pep + Mg]2+ions displays a lower contribution to the cross section for His, carboxyamidomethylated Cys, and Met, and is consistent with specific metal-residue interactions identified within protein X-ray crystallography databases. Graphical Abstract ᅟ.
authors.affiliation: Department of Chemistry, Indiana University, Bloomington, IN, 47405, USA. jonathan.m.dilger@navy.mil.|Spectrum Warfare Systems Department, Naval Surface Warfare Center, Crane Division, Crane, IN, 47522, USA. jonathan.m.dilger@navy.mil.
authors.forename: Jonathan M
authors.initials: JM
authors.lastname: Dilger
authors.affiliation: Department of Chemistry, Indiana University, Bloomington, IN, 47405, USA.
authors.forename: Matthew S
authors.initials: MS
authors.lastname: Glover
authors.affiliation: Department of Chemistry, Indiana University, Bloomington, IN, 47405, USA. clemmer@indiana.edu.
authors.forename: David E
authors.initials: DE
authors.lastname: Clemmer
mesh_terms: D000596:Amino Acids / Q000737:chemistry* / Q000378:metabolism; D030562:Databases, Protein; D019216:Metals, Heavy / Q000737:chemistry* / Q000378:metabolism; D010455:Peptides / Q000737:chemistry* / Q000378:metabolism; D021241:Spectrometry, Mass, Electrospray Ionization
chemical_list: D000596:Amino Acids; D019216:Metals, Heavy; D010455:Peptides
keywords: Metal coordinated peptide ions