Binding of Divalent Metal Ions with Deprotonated Peptides: Do Gas-Phase Anions Parallel the Condensed Phase?

The Journal of Physical Chemistry. a
Robert C DunbarJos Oomens

Abstract

Chelation complexes of the histidine-containing tripeptides HisAlaAla, AlaHisAla, and AlaAlaHis with Ni(II) and Cu(II) having a -1 net charge are characterized in the gas phase by infrared multiple-photon dissociation (IRMPD) spectroscopy and density functional theory calculations. We address the question of whether the gas-phase complexes carry over characteristics from the corresponding condensed-phase species. We focus particularly on three aspects of their structure: (i) square-planar chelation by the deprotonated amide nitrogens around the metal ion (low-spin for the Ni case), (ii) metal-ion coordination of the imidazole side chain nitrogen, and (iii) the exceptional preference for metal-ion chelation by peptides with His in the third position from the N-terminus, as in the amino terminal Cu and Ni (ATCUN) motif. We find that square-planar binding around the metal ion, involving bonds to both deprotonated backbone nitrogens, one of the carboxylate oxygens and the N-terminal nitrogen, is the dominant binding motif for all three isomers. In contrast to the condensed-phase behavior, the dominant mode of binding for all three isomers does not involve the imidazole side chain, which is instead placed outside the coordination zo...Continue Reading

References

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Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Robert C DunbarJos Oomens
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May 26, 2017·The Journal of Physical Chemistry Letters·Robert C DunbarJos Oomens
Jun 20, 2017·Physical Chemistry Chemical Physics : PCCP·Musleh Uddin MunshiJos Oomens

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Citations

Apr 13, 2020·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Marina Plaza-GarridoAna Cámara-Artigas
May 4, 2021·The Journal of Physical Chemistry Letters·Riqiang FuMyriam L Cotten
May 31, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Marie-Pierre Gaigeot
Sep 23, 2021·Physical Chemistry Chemical Physics : PCCP·Jorge NochebuenaG Andrés Cisneros

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Methods Mentioned

BETA
X-ray

Software Mentioned

Gaussian09

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