Quantum mechanical models of the resting state of the vanadium-dependent haloperoxidase

Inorganic Chemistry
Giuseppe ZampellaLuca De Luca

Abstract

Density functional theory has been used to investigate structural and electronic properties of complexes related to the resting form of the active site of vanadium haloperoxidase as a function of environment and protonation state. Results obtained by studying models of varying size and complexity highlight the influence of environment and protonation state on the structure and stability of the metal cofactor. The study shows that, in the trigonal bipyramidal active site, where one axial position is occupied by a key histidine, the trans position cannot contain a terminal oxo group. Further, a highly negatively charged vanadate unit is not stable. Protonation of at least one equatorial oxo ligand appears necessary to stabilize the metal cofactor. The study also indicates that, while at rest within the protein, the vanadate unit is most likely an anion with an axial hydroxide and an equatorial plane containing two oxos and a hydroxide. For the neutral, protonated state of the vanadate unit, there were two minima found. The first structure is characterized by an axial water with two oxo and one hydroxo group in the equatorial plane. The second structure contains an axial hydroxo group and an equatorial plane composed of one oxo an...Continue Reading

References

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Citations

May 1, 2007·Theoretical Chemistry Accounts·Giorgio MoroGiuseppe Zampella
Apr 25, 2012·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Daniele SannaEugenio Garribba
Jun 10, 2008·Journal of Inorganic Biochemistry·Yuan Zhang, José A Gascón
Jun 20, 2018·Advanced Materials·Karoline HergetWolfgang Tremel
Jun 21, 2006·Journal of Computational Chemistry·Jonathan P McNamaraClaudio Morgado
Apr 19, 2007·Chemistry : a European Journal·Mark P WallerWalter Thiel
Jan 29, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Suman KunduPrasanta Ghosh
Jul 25, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Diana WischangJens Hartung
Dec 16, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Valeria Conte, Barbara Floris
Feb 13, 2008·Journal of the American Chemical Society·Curtis J SchneiderVincent L Pecoraro
Mar 27, 2009·The Journal of Physical Chemistry. B·K R GeethalakshmiMichael Bühl
May 11, 2010·Journal of Chemical Theory and Computation·Luis F Pacios, Oscar Gálvez
Sep 7, 2013·Journal of the American Chemical Society·Nathan J DeYonker, Charles Edwin Webster
Feb 24, 2006·The Journal of Physical Chemistry. B·Simone Raugei, Paolo Carloni
Apr 13, 2006·Journal of the American Chemical Society·Neela Pooransingh-MargolisTatyana Polenova
Jan 20, 2005·Journal of the American Chemical Society·Giuseppe ZampellaLuca De Gioia
Nov 1, 2005·Journal of Chemical Theory and Computation·Joslyn Yudenfreund KravitzHeather A Carlson
Apr 17, 2008·The Journal of Physical Chemistry. B·Mark P WallerMichael Bühl

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