Principal Active Species of Horseradish Peroxidase, Compound I:  A Hybrid Quantum Mechanical/Molecular Mechanical Study

Author:

Derat Etienne1,Cohen Shimrit1,Shaik Sason1,Altun Ahmet1,Thiel Walter1

Affiliation:

1. Contribution from the Institute of Chemistry and the Lise-Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel, and Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Reference67 articles.

1. For general reviews on heme peroxidases, see:  (a) InHandbook ofMetalloproteins; Messerschmidt, A., Huber, R., Poulos, T. L., Wieghardt, K., Eds.; John-Wiley and Sons:  NY, 2001, Vol. 1, pp 193−328. (b) Poulos, T. L. Peroxidases and Cytochrome P450. InThe Porphyrin Handbook; Kadish, K. M., Smith, K. M., Guilard, R., Eds.; Academic Press: 2000; Vol. 4, Chapter 32, pp 189−218. (c) Dawson, J. H.Science1988,240, 433−439. (d) Dawson, J. H.; Sono, M.Chem. Rev.1987,87, 1255−1276. (e) Marnett, L. J.; Kennedy, T. A. Comparison of Peroxidase Activity of Hemoprotein and Cytochrome P450. InCytochromeP450:  Structure, Mechanisms and Biochemistry, 2nd ed.; Ortiz de Montellano, P. R., Ed.; Plenum Press:  NY, 1995; pp 49−80. (f) Poulos, T. L., Cupp-Vickery, J., Li, H. Structural Studies on Prokaryotic Cytochromes P450. InCytochrome P450:  Structure, Mechanisms andBiochemistry,2nd ed.; Ortiz de Montellano, P. R., Ed.; Plenum Press:  New York, 1995; Chapter 4, pp 125−150. (g) Meunier, B. Models of Heme Peroxidases and Catalases. InBiomimetic Oxidations Catalyzed byTransition Metal Complexes; Meunier, B., Ed.; Imperial College Press:  UK, 2000; Chapter 4, pp 171−214. (h) Meunier, B.Chem. Rev.1992,92, 1411−1456. (i) Watanabe, Y. High-Valent Intermediates. InThe PorphyrinHandbook; Kadish, K. M., Smith, K. M., Guilard, R., Eds.; Academic Press: 2000; Vol. 4, Chapter 30, pp 97−118. (j) Poulos, T. L.J. Biol. Inorg. Chem.1996,1, 356−359.

2. (b) For the controversy of Wiltstäter (who purified HRP and was familiar with heme chemistry) and Sumner (who crystallized jack bean urease) on whether the catalytic effect of the enzyme is an intrinsic property of the protein or a property of trace inorganic contaminant, see pages 4−5 in ref 1.

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