Opis

• Tytuł:
  Halogen bonding at the ATP binding site of protein kinases: preferred geometry and topology of ligand binding.
• Twórca:
  Poznański, Jarosław;
  Shugar, David
• Opis:
  Halogenated ligands have been widely developed as potent, and frequently selective, inhibitors of protein kinases (PK). Herein, all structures of protein kinases complexed with a halogenated ligand, identified in the PDB, were analyzed in the context of eventual contribution of halogen bonding to protein-ligand interactions. Global inspection shows that two carbonyl groups of residues located in the hinge region are the most abundant halogen bond acceptors. In contrast to solution data, well-defined water molecules, located at sites conserved across most PK structures, are also involved in halogen bonding. Analysis of cumulative distributions of halogen-acceptor distances shows that structures displaying short contacts involving a halogen atom are overpopulated, contributing together to clearly defined maxima of 2.82, 2.91 and 2.94Å for chlorine, bromine and iodine, respectively. The angular preference of a halogen bond favors ideal topology (180°, 120°) for iodine. For bromine the distribution is much more dispersed, and no such preference was found for chlorine. This article is part of a Special Issue entitled: Inhibitors of Protein Kinases (2012).
• Dostępność obiektu:
  Dostęp otwarty
• Data:
  2013.07
• Typ:
  Article;
  PeerReviewed
• Język:
  angielski;
  eng
• Format:
  application/pdf
• Wydawca:
  Elsevier
• Relacja: http://eprints.ibb.waw.pl/635 ;http://www.sciencedirect.com/science/article/pii/S157096391300037X ;
  10.1016/j.bbapap.2013.01.026
• Temat i słowa kluczowe:
  Q Science (General);
  QD Chemistry
• Identyfikator: http://eprints.ibb.waw.pl/635/1/BBA-121221h.pdf ;
  Poznański, Jarosław and Shugar, David (2013) Halogen bonding at the ATP binding site of protein kinases: preferred geometry and topology of ligand binding. Biochimica et Biophysica Acta, 1834 (7). pp. 1381-6. ISSN 10-1016
• Dostawca danych:
  Repozytorium Instytutu Biochemii i Biofizyki Polskiej Akademii Nauk
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