Divalent Metal-Ion Complexes with Dipeptide Ligands Having Phe and His Side-Chain Anchors: Effects of Sequence, Metal Ion, and Anchor

The Journal of Physical Chemistry. a
R C DunbarJos Oomens

Abstract

Conformational preferences have been surveyed for divalent metal cation complexes with the dipeptide ligands AlaPhe, PheAla, GlyHis, and HisGly. Density functional theory results for a full set of complexes are presented, and previous experimental infrared spectra, supplemented by a number of newly recorded spectra obtained with infrared multiple photon dissociation spectroscopy, provide experimental verification of the preferred conformations in most cases. The overall structural features of these complexes are shown, and attention is given to comparisons involving peptide sequence, nature of the metal ion, and nature of the side-chain anchor. A regular progression is observed as a function of binding strength, whereby the weakly binding metal ions (Ba(2+) to Ca(2+)) transition from carboxylate zwitterion (ZW) binding to charge-solvated (CS) binding, while the stronger binding metal ions (Ca(2+) to Mg(2+) to Ni(2+)) transition from CS binding to metal-ion-backbone binding (Iminol) by direct metal-nitrogen bonds to the deprotonated amide nitrogens. Two new sequence-dependent reversals are found between ZW and CS binding modes, such that Ba(2+) and Ca(2+) prefer ZW binding in the GlyHis case but prefer CS binding in the HisGly c...Continue Reading

References

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Mar 18, 2011·The Journal of Physical Chemistry. a·James S PrellEvan R Williams
May 11, 2011·Journal of the American Chemical Society·Robert C DunbarJos Oomens
May 28, 2013·The Journal of Physical Chemistry. a·Robert C DunbarK W Michael Siu
Aug 16, 2012·The Journal of Physical Chemistry Letters·Mitra AlmasianJos Oomens

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Citations

Dec 16, 2016·The Journal of Physical Chemistry. B·Yasaman Jami-AlahmadiTravis D Fridgen
Jun 14, 2017·Analytical Chemistry·Y L Elaine WongT-W Dominic Chan
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Robert C DunbarJos Oomens
Oct 5, 2018·European Journal of Mass Spectrometry·Jakob HellerMartin K Beyer
Jan 16, 2021·International Journal of Molecular Sciences·Davide CorintiMaria Elisa Crestoni
Jul 15, 2018·Journal of the American Society for Mass Spectrometry·Satrajit ChakrabartyEvan R Williams
Jan 30, 2018·The Journal of Physical Chemistry. B·Patrick BatoonJianhua Ren
Apr 26, 2019·The Journal of Physical Chemistry. a·Musleh Uddin MunshiJos Oomens

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