Understanding the Binding and Structures in Model Complexes of Polypeptides and Cofactors Article Swipe
Yinan Li
,
Kenny K.Y. Lun
,
Justin Kai‐Chi Lau
,
Jonathan Martens
,
Giel Berden
,
Jos Oomens
,
Alan C. Hopkinson
,
K. W. Michael Siu
,
Ivan K. Chu
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acsphyschemau.5c00033
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acsphyschemau.5c00033
Competitive binding between metal cofactors and functional groups of polypeptides results in a diversity of structures and chemistries in metalloproteins. Herein, we examined elements of this competitive binding using [metal-(auxiliary ligand)-(peptide)] complexes, where the metal-(auxiliary ligand) combinations are CuII(terpy)2+, CoIII(salen)+, and FeIII(salen)+ and the peptides are either the dipeptide arginine-tyrosine (RY) or the tripeptide arginine-tyrosine-glycine (RYG). Structural diversity was established and substantiated via tandem mass spectrometry, with and without peptide derivatization and substitution. All the complexes dissociated to give high abundances of the peptide radical cations, but the structures of these ions differ depending on the composition of the preceding metal complex. Density functional theory calculations provided insights into different binding modes within the complexes and also provided details of the mechanisms by which different [RY]•+ and [RYG]•+ ions fragment. Infrared multiple-photon dissociation spectroscopy established that [Cu-(terpy)-RYG]2+ is bound through the carboxylate group, but calculations showed that it can convert to the phenolate-bound structure under a low-energy barrier. Despite the variety and apparent complexity in binding, the overall chemistry could be characterized using intrinsic acid-base chemistry and the concept of hard/soft Lewis acids/bases. The resulting complex structures were experimentally probed and were found to be in accordance with predictions. For the complexes, the drive toward energy minimization can take several pathways that involve multiple functional groups, thereby leading to a rich chemistry.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acsphyschemau.5c00033
- OA Status
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- References
- 50
- Related Works
- 10
- OpenAlex ID
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All OpenAlex metadata
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https://openalex.org/W4411370530Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acsphyschemau.5c00033Digital Object Identifier
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Understanding the Binding and Structures in Model Complexes of Polypeptides and CofactorsWork title
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articleOpenAlex work type
- Language
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enPrimary language
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2025Year of publication
- Publication date
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2025-06-17Full publication date if available
- Authors
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Yinan Li, Kenny K.Y. Lun, Justin Kai‐Chi Lau, Jonathan Martens, Giel Berden, Jos Oomens, Alan C. Hopkinson, K. W. Michael Siu, Ivan K. ChuList of authors in order
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https://doi.org/10.1021/acsphyschemau.5c00033Publisher landing page
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://doi.org/10.1021/acsphyschemau.5c00033Direct OA link when available
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Cofactor, Chemistry, Biophysics, Computational biology, Stereochemistry, Biochemistry, Biology, EnzymeTop concepts (fields/topics) attached by OpenAlex
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0Total citation count in OpenAlex
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.predictions. | 198 |
| abstract_inverted_index.spectroscopy | 133 |
| abstract_inverted_index.characterized | 171 |
| abstract_inverted_index.spectrometry, | 65 |
| abstract_inverted_index.substantiated | 61 |
| abstract_inverted_index.substitution. | 72 |
| abstract_inverted_index.derivatization | 70 |
| abstract_inverted_index.experimentally | 188 |
| abstract_inverted_index.multiple-photon | 131 |
| abstract_inverted_index.phenolate-bound | 152 |
| abstract_inverted_index.metal-(auxiliary | 34 |
| abstract_inverted_index.metalloproteins. | 19 |
| abstract_inverted_index.[metal-(auxiliary | 29 |
| abstract_inverted_index.arginine-tyrosine | 49 |
| abstract_inverted_index.ligand)-(peptide)] | 30 |
| abstract_inverted_index.[RY]<sup>•+</sup> | 125 |
| abstract_inverted_index.[RYG]<sup>•+</sup> | 127 |
| abstract_inverted_index.arginine-tyrosine-glycine | 54 |
| abstract_inverted_index.[Cu-(terpy)-RYG]<sup>2+</sup> | 136 |
| abstract_inverted_index.Fe<sup>III</sup>(salen)<sup>+</sup> | 41 |
| abstract_inverted_index.Co<sup>III</sup>(salen)<sup>+</sup>, | 39 |
| abstract_inverted_index.Cu<sup>II</sup>(terpy)<sup>2+</sup>, | 38 |
| cited_by_percentile_year | |
| countries_distinct_count | 4 |
| institutions_distinct_count | 9 |
| citation_normalized_percentile.value | 0.21764816 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |