Spodium Bonds in Biological Systems: Expanding the Role of Zn in Protein Structure and Function

Understanding the structural and functional implications of metal ions is of pivotal significance to chemical biology. Herein, we report first time the evidence of spodium bonds (SpB’s, an attractive noncovalent force involving elements from group 12 and electron-rich species) in tetrahedral Zn-bind...

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Veröffentlicht in:Journal of chemical information and modeling 2021-08, Vol.61 (8), p.3945-3954
Hauptverfasser: Biswal, Himansu S, Kumar Sahu, Akshay, Frontera, Antonio, Bauzá, Antonio
Format: Artikel
Sprache:eng
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Zusammenfassung:Understanding the structural and functional implications of metal ions is of pivotal significance to chemical biology. Herein, we report first time the evidence of spodium bonds (SpB’s, an attractive noncovalent force involving elements from group 12 and electron-rich species) in tetrahedral Zn-binding sites. Through a combined crystallographic (PDB analysis) and computational (ab initio calculations) study, we demonstrate that Zn SpB’s are abundant and might be involved in protein structure and enzyme inhibition.
ISSN:1549-9596
1549-960X
1549-960X
DOI:10.1021/acs.jcim.1c00594