The Structure of the Protonated Serine Octamer

The amino acid serine has long been known to form a protonated “magic-number” cluster containing eight monomer units that shows an unusually high abundance in mass spectra and has a remarkable homochiral preference. Despite many experimental and theoretical studies, there is no consensus on a Ser8H+...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of the American Chemical Society 2018-06, Vol.140 (24), p.7554-7560
Hauptverfasser: Scutelnic, Valeriu, Perez, Marta A. S, Marianski, Mateusz, Warnke, Stephan, Gregor, Aurelien, Rothlisberger, Ursula, Bowers, Michael T, Baldauf, Carsten, von Helden, Gert, Rizzo, Thomas R, Seo, Jongcheol
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:The amino acid serine has long been known to form a protonated “magic-number” cluster containing eight monomer units that shows an unusually high abundance in mass spectra and has a remarkable homochiral preference. Despite many experimental and theoretical studies, there is no consensus on a Ser8H+ structure that is in agreement with all experimental observations. Here, we present the structure of Ser8H+ determined by a combination of infrared spectroscopy and ab initio molecular dynamics simulations. The three-dimensional structure that we determine is ∼25 kcal mol–1 more stable than the previous most stable published structure and explains both the homochiral preference and the experimentally observed facile replacement of two serine units.
ISSN:0002-7863
1520-5126
DOI:10.1021/jacs.8b02118