Autori: W. Plass, M. Bangesh, S. Nica, A. Buchholz

Editorial: Kenneth Kustin, Joao Costa-Pessoa and Debbie C. Crans , Vanadium: The Versatile Metal, ISBN13: 9780841274464, 2007.

Rezumat:

Vanadate is the prosthetic group of vanadium haloperoxidases and fixed in the active site cavity by just one coordinative bond to a histidine residue and embedded in an environment of extensive hydrogen bonds. Density functional theory has been used to investigate the structure of the resting state of the prosthetic group in the enzyme pocket and to elucidate the mechanism of the formation of its peroxo complex. The role of the protein environment and in particular that of the amino acid residues Ser402 and His404 for the catalytic action of the prosthetic group is discussed and a catalytic mechanism proposed. The relevance of vanadium complexes derived from the versatile tridentate N-salicylidene hydrazide ligand system with a broad variation of the carbonic acid moiety introducing different functional groups in the side chains is presented.

Cuvinte cheie: Synthetic and computational models of supramolecular interactions and the formation of peroxo spezies