The Poulos-Kraut mechanism of Compound I formation in horseradish peroxidase: A QM/MM Study

Journal of Physical Chemistry B

Volumn 110, Issue 21, 2006, Pages 10526-10533

  Derat, Etienne ^a   Shaik, Sason ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; IRON COMPOUNDS; PH EFFECTS; PROTONS; QUANTUM THEORY;

ELECTRONIC REORGANIZATION; FERRIC-HYDROPEROXIDE; POULOS-KRAUT MECHANISM;

HYDROGEN PEROXIDE;

EID: 33745461413     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp055412e     Document Type: Article

References (34)

1. Poulos, T. L. Peroxidases and Cytochrome P450 in The Porphyrin Handbook; Kadish, K. M., Smith, K. M, Guilard, R., Eds.; Academic: New York, 2000; Volume 4, Chapter 32, pp 189-218.
2. Colas, C.; Ortiz de Montellano, P. R. Chem. Rev. 2003, 103, 2305-2332.
3. Sono, M.; Roach, M. P.; Coulter, E. D.; Dawson, J. H. Chem. Rev. 1996, 96, 2841-2887.
4. (a) Dunford, H. B. Heme Peroxidases, Wiley-VCH: New York, 1999.
5. (b) Jones, P.; Dunford B. J. Inorg. Biochem. 2005, 99, 2292-2298.
6. Denisov, I. G.; Makris, T. M.; Sligar, S. G.; Schlichting, I. Chem. Rev. 2005, 705, 2253-2278.
7. Poulos, T. L.; Kraut, J. J. Biol. Chem. 1980, 255, 8199-8205.
8. (a) Hiner, A. N. P.; Raven, E. L.; Thorneley, R. N. F.; Garcia-Canovas, F.; Rodriguez-Lopez, J. N. J. Inorg. Biochem. 2002, 91, 27-34.
9. (b) Rodriguez-Lopez, J. N.; Loew, D. J.; Hernandez-Ruiz, J.; Hiner, A. N. P.; Garcia-Canovas, F.; Thorneley, R. N. F. J. Am. Chem. Soc. 2001, 123, 11838-11847.
10. de Visser, S. P.; Shaik, S.; Sharma, P. K.; Kumar, D.; Thiel, W. J. Am. Chem. Soc. 2003, 125, 15779-15788.
11. (a) Harris, D. L.; Loew, G. H. J. Porphyrins Phthalocyanines 2001, 5, 334-344.
12. (b) Harris, D. L.; Loew, G. H. J. Am. Chem. Soc. 1996, 118, 10588-10594.
13. (c) Du, P.; Axe, F. U.; Loew, G. H.; Canuto, S.; Zerner, M. C. J. Am. Chem. Soc. 1991, 113, 8614-8621.
14. Rydberg, P.; Sigfridsson, E.; Ryde, U. J. Biol. Inorg. Chem. 2004, 9, 203-223.
15. Green, M. T. J. Am. Chem. Soc. 2000, 122, 9495-9499.
16. (a) For a QM study of O-O activation in cytochrome c peroxidases, see Wistram, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1999, 121, 10178-10185.
17. (b) For a QM study of O-O activation in nonheme complexes, see Bassan, A.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 2002, 124, 11056-11063.
18. (c) For a QM study of O-O activation in small models, see Woon, D. E.; Loew, G. H. J. Phys. Chem. A 1998, 102, 10380-10384.
19. For Car-Parinello study, see Rovira C.; Fita, I. J. Phys. Chem. B 2003, 107, 5300-5306.
20. Derat, E.; Cohen, S.; Shaik, S.; Altun, A.; Thiel, W. J. Am. Chem. Soc. 2005, 127, 13611-13621.
21. Berglund, G. I.; Carlsson, G. H.; Smith, A. T.; Szoeke, H.; Henriksen, A.; Hajdu, J. Nature 2002, 417, 463-468.
22. Schünemann, V.; Winkler, H. Rep. Prog. Phys. 2000, 63, 263-353.
23. Aqvist, J.; Warshel, A. Chem. Rev. 1993, 93, 2523-2544.
24. Gao, J. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: Weinheim, 2000; Vol. 7, p 119.
25. Bakowies, D.; Thiel, W. J. Phys. Chem. 1996, 100, 10580-10594.
26. Sherwood, P.; de Vries, A. H.; Ouest, M. F.; Schreckenbach, G.; Catlow, C. R. A.; French, S. A.; Sokol, A. A.; Bromley, S. T.; Thiel, W.; Turner, A. J.; Billeter, S.; Terstegen, F.; Thiel, S.; Kendrick, J.; Rogers, S. C.; Casci, J.; Watson, M.; King, F.; Karlsen, E.; Sjovoll, M.; Fahmi, A.; Schafer, A.; Lennartz, C. J. Mol. Struct. (THEOCHEM) 2003, 632, 1-28.
27. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 762, 165-169.
28. Smith, W.; Forester, T. J. Mol. Graph. 1996, 14, 136-141.
29. MacKerell, A. D., Jr.; Bashford, D.; Bellott, M.; Dunbrack, R. L., Jr.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E., III.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiórkiewicz-Kuczera, J.; Yin, D.; Karplus, M. J. Phys. Chem. B 1998, 102, 3586-3616.
30. LACVP is derived from LANL2DZ: Hay, J. P.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299-310.
31. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036.
32. Danovich, D. and Shaik, S. J. Am. Chem. Soc. 1997, 119, 1773-1786.
33. Kerr, J. A. Chem. Rev. 1966, 66, 465-500.
34. Woodward, R. B. and Hoffmann, R. The conservation of orbital symmetry, Verlag-Chemie; Weinheim, 1970.