Substrate Oxidation in the Active Site of Xanthine Oxidase and Related Enzymes. A Model Density Functional Study

Inorganic Chemistry

Volumn 37, Issue 2, 1998, Pages 176-180

  Voityuk, Alexander A ^a   Albert, Katrin ^a   Romão, Maria J ^b,c   Huber, Robert ^d   Rösch, Notker ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b INSTITUTO DE TECNOLOGIA QUÍMICA E BIOLÓGICA   (Portugal)

^c INSTITUTO SUPERIOR TÉCNICO   (Portugal)

^d MAX PLANCK INSTITUTE OF BIOCHEMISTRY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001136357     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic9707570     Document Type: Article

References (36)

1. Enemark, J. H.; Young, Ch. G. Adv. Inorg. Chem. 1993, 40, 1.
2. Holm, R. Coord, Chem. Rev. 1990, 110, 183.
3. Stiefel, E. I. Prog. Inorg. Chem. 1977, 22, 1.
4. Bray, R. C. Adv. Enzymol. Relat. Areas Mol. Biol. 1980, 51, 107.
5. Hille, R. Biochim. Biophys. Acta 1994, 1184, 143.
6. Hille, R. In Molybdenum Enzymes, Cofactors and Model Systems; Stiefel, E. I. Coucouvanis, D., Newton, W. E., Eds.; ACS Symposium Series 535; American Chemical Society: Washington, DC, 1993; p 22.
7. Hille, R.; Sprecher, H. J. Biol. Chem. 1987, 262, 10914.
8. Cramer, S. P.; Wahl, R.; Rajagopalan, K. V. J. Am. Chem. Soc. 1981, 103, 7721.
9. George, G. N.; Kipke, C. A.; Prince, R. C.; Sunde, R. A.; Enemark, J. H.; Cramer, S. P. Biochemistry 1989, 28, 5075.
10. George, G. N.; Bray, R. C. Biochemistry 1988, 27, 3603.
11. Bray, R. C. Biol. Magn. Reson. 1980, 2, 45.
12. Johnson, J. L.; Bastian, N. R., Rajagopalan, K. V. Proc. Natl. Acad. Sci. U.S.A. 1990, 87, 3190.
13. Romão, M. J.; Archer, M.; Moura, I.; Moura, J.; LeGall, J.; Engh, R.; Schneider, M.; Hof, P.; Huber, R. Science 1995, 270, 1170.
14. Huber, R.; Hof, P.; Duarte, R.; Moura, J.; Moura, I.; LeGall, J.; Hille, R.; Archer, M.; Romão, M. J. Proc. Natl. Acad. Sci. U.S.A. 1996, 93, 8846.
15. Voityuk, A. A.; Albert, K.; Köstlmeier, S.; Nasluzov, V. A.; Neyman, K. M.; Hof, P.; Huber, R.; Romão, M. J.; Rösch, N. J. Am. Chem. Soc 1997, 119, 3159.
16. Bray, M. R.; Deeth, R. J. Inorg. Chem. 1996, 35, 5720.
17. Bray, M. R.; Deeth, R. J. J. Chem. Soc., Dalton Trans. 1997, 1267.
18. Dunlap, B. F.; Rösch, N. Adv. Quantum Chem. 1990, 21, 317.
19. Becke A. D. Phys. Rev. A 1988, 38, 3098.
20. Perdew, J. P. Phys. Rev. B 1986, 33, 8822; 34, 7406.
21. Ziegler, T. Chem. Rev. 1991, 91, 651.
22. Rösch, N.; Krüger, S.; Mayer, M.; Nasluzov, V. A. in Recent Developments and Applications of Modem Density Functional Theory; Seminario, J. M., Ed.; Elsevier: Amsterdam. 1996; p 497.
23. (a) Poirier, R.; Kari, R.; Czismadia, I. G. Handbook of Gaussian Basis Sets; Elsevier: Amsterdam, 1985. Mo(17s11p8d) from Table 42.2.1, extended by 2 s exponents (0.012 336 130, 0.183 116), 3 p exponents (0.019 579 6, 0.050 805 8, 0.131 832 5), and 1 d exponent (0.051 012 16).
24. ( b) Veillard, A. Theor. Chim. Acta 1968, 12, 168.
25. (c) van Duijeneveldt, F. B. IBM Res. Rep. 1971, No. 945.
26. (d)polarization exponent for H (1.0) and d polarization exponents for C, O, and S (0.6, 1.15, and 0.421, respectively) from Huzinaga: Huzinaga, S. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1984.
27. Becke, A. D. J. Chem. Phys. 1988, 21, 317.
28. Gill, R. M. V.; Johnson, B. G.; Pople, J. A. Chem. Phys. Lett. 1993, 209, 506.
29. Nasluzov, V. A.; Rösch, N. Chem. Phys. 1996, 210, 413.
30. Baker, J. J. Comput. Chem. 1986, 7, 385.
31. Wales, D. Mol. Phys. 1991, 74, 1.
32. Nugent, W. A.; Meyer, J. M. Metal-Ligand Multiple Bonds; Wiley: New York, 1988.
33. Cramer, S. P.; Hille, R. J. Am. Chem. Soc. 1985, 107, 8164.
34. Hille, R.; George G. N.; Eidsness, M. K.; Cramer, S. P. Inorg. Chem. 1989, 28, 4018.
35. George, G. N.; Hilton, J.; Rajagopalan, K. V. J. Am. Chem. Soc. 1996, 118, 1113.
36. Hille, R.; Kim, J. H.; Hemann, C. Biochemistry 1993, 32, 3973.