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Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
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Structure and function of vanadium haloperoxidases.

Simone Raugei1, Paolo Carloni

  • 1International School for Advanced Studies (SISSA/ISAS) and INFM-DEMOCRITOS Modeling Center for Research In Atomistic Simulation, Via Beirut 2-4, 34014-Trieste, Italy. raugei@sissa.it

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|February 24, 2006
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Summary
This summary is machine-generated.

This study reveals how fungal chloroperoxidase uses a vanadate cofactor to oxidize halides. Hydrogen peroxide directly attacks the vanadate, forming a peroxo intermediate crucial for catalysis.

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Area of Science:

  • Biochemistry
  • Quantum Chemistry
  • Enzymology

Background:

  • Vanadium-dependent chloroperoxidase (CPO) from Curvularia inaequalis is a key enzyme in halogenation reactions.
  • Understanding the resting state and early reaction intermediates of CPO is crucial for elucidating its catalytic mechanism.

Purpose of the Study:

  • To investigate the resting state of fungal CPO and the initial steps of halide oxidation using quantum mechanics/molecular mechanics (QM/MM).
  • To determine the protonation states and reactive pathways involved in hydrogen peroxide activation and halide oxidation.

Main Methods:

  • Quantum mechanics/molecular mechanics (QM/MM) simulations were employed.
  • Analysis of different protonation states of the vanadate cofactor.
  • Calculation of free energy barriers for key reaction steps.

Main Results:

  • The enzyme likely contains an anionic H2VO4- vanadate moiety with an axial hydroxo group.
  • Hydrogen peroxide directly attacks the axial hydroxo group, forming a peroxo intermediate without initial vanadate protonation.
  • The formation of the peroxo species is largely independent of the vanadate cofactor's protonation state.
  • The neutral HVO2(O2) form, with the hydroxo group H-bonded to Ser402, is identified as the most reactive protonation state.
  • Halide oxidation proceeds via a peroxovanadate/halogen adduct, leading to hypohalogen vanadate formation.
  • The role of Lys353 in catalysis was confirmed.

Conclusions:

  • The direct attack of hydrogen peroxide on the axial hydroxo group is a key step in CPO catalysis.
  • The protonation state of the peroxo vanadate cofactor significantly influences reactivity, with the neutral form being most active.
  • Specific amino acid residues (Ser402, Arg360, His496, Lys353) play critical roles in stabilizing intermediates and facilitating catalysis.