Zn²⁺ and Cd²⁺ cationized serine complexes: infrared multiple photon dissociation spectroscopy and density functional theory investigations

Abstract

Zinc and cadmium dications bind serine in tridentate structures at the amine and carbonyl groups and side-chain hydroxyl group.

Experimental and theoretical investigations of infrared multiple photon dissociation spectra of lysine complexes with Zn2+and Cd2+

“…69 These combinations of level of theory, basis set, and ECP have previously proven to provide accurate structural information with complexes of similar size and composition. 35,[41][42][43][44][47][48][49] Geometry optimizations of metalated structures were also conducted including corrections for empirical dispersion at the B3LYP-GD3BJ level 70 using the same basis sets.…”

“…This scaling factor has been shown to account for known inaccuracies in the calculated frequencies, and therefore gives good agreement with well-resolved peaks in other IRMPD spectra. 35,[41][42][43][44][47][48][49] A 20 cm À1 full width at half maximum Gaussian line shape was used to broaden the calculated frequencies when used for comparison to the experimentally obtained spectra. This broadening technique accounts for the finite laser bandwidth, unresolved rotational structure of the ions (which were near room temperature), and anharmonicity of the vibrational mode in combination with broadening as a result of the multiple photon absorption process.…”

Metal binding novel flaxseed peptides (linusorbs)

“…Peptide/amino acid metal ion binding using model systems has been studied in the literature (including using ESI MS; Coates et al ., , ). Based on interactions with 2 and 4, it is speculated that sulphur atoms in sulfoxide molecules were able to form more effective bonds with metal ions.…”

“…Peptide/amino acid metal ion binding using model systems has been studied in the literature (including using ESI MS;Coates et al, 2015Coates et al, , 2016. Based on Characterisation of metal binding linusorbs in flaxseed P. D. Jadhav et al…”

“…In equimolar LO to metal ratio [2:metal=1:1] As previously reported by others, ESI-MS is a sensitive technique for demonstrating interactions between metal ions and peptides (D'Agostino et al, 1996;Rubino et al, 2004;Velasco-Alinsug et al, 2005;Chekmeneva et al, 2010;Wilken et al, 2010) or amino acids (Burford et al, 2004). In addition, ESI-MS has been used to study metal ion binding to amino acids and small model peptides (Armentrout et al, 2012;Coates et al, 2016;Peckelsen et al, 2017). Hence, ESI-MS was used to identify metal-LO species formed at different concentration with Zn(CH 3 COO) 2 , ZnSO 4 , Pb(CH 3 COO) 2 and Cd(NO 3 ) 2 ( Table 2 and Figure S6).…”