SAC/SAC-CI study of the ground, excited, and ionized states of cytochromes P450CO

Journal of Physical Chemistry B

Volumn 105, Issue 30, 2001, Pages 7341-7352

  Miyahara, T ^a   Tokita, Y ^a,b   Nakatsuji, H ^a  

^a KYOTO UNIVERSITY   (Japan)

^b DENKA COMPANY LIMITED   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CYTOCHROMES;

CHEMICAL BONDS; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; GROUND STATE; IONIZATION; MOLECULAR STRUCTURE; PORPHYRINS;

ENZYMES;

EID: 0035797728     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp010112s     Document Type: Article

References (50)

1. Dawson, J.H.; Sono, M. Chem. Rev. 1987, 87, 1255.
2. Dawson, J.H.; Eble, K.S. Adv. Inorg. Bioinorg. Mech. 1986, 4, 1.
3. Nakatsugawa, T.; Morelli, M.A. In Insecticide Biochemistry and Physiology; Wilkinson, D.F., Ed.; Plenum Press: New York, 1976; p 79.
4. Ortiz de Montellano, P.R. Bioactivation of Foreign Compounds; Academic Press: Orlando, FL, 1985; Chapter 5, p 121.
5. Ortiz de Montellano, P.R. In Cytochrome P450; Ortiz de Montellano, P.R., Ed.; Plenum Press: New York, 1986; p 217.
6. Ortiz de Montellano, P.R.; Reich, N.O. In Cytochrome P450; Ortiz de Montellano, P.R., Ed.; Plenum Press: New York, 1986; p 273.
7. Ortiz de Montellano, P.R.; Correia, M.A. Annu. Rev. Pharmacol. 1983, 23, 481.
8. Testa, B.; Jenner, P. Drug Metab. Rev. 1981, 12, 1.
9. Murray, M. Drug Metab. Rev. 1987, 18, 55.
10. Garfinkel, D. Arch. Biochem. Biophys. 1958, 77, 493.
11. Klingenberg, M. Arch. Biochem. Biophys. 1958, 75, 376.
12. Makinen, M.W.; Eaton, W.A. Ann. N.Y. Acad. Sci. 1973, 206, 210.
13. Nozawa,T.; Kobayashi,N.; Hatano,M. Biochim. Biophys. Acta 1976, 427, 652.
14. (a) Loew,G.H.; Rohmer,M.M.J. Am. Chem. Soc. 1980, 102, 3655.
15. (b) Loew,G.H.; Goldblum,A.J. Am. Chem. Soc. 1980, 102, 3657.
16. (c) Loew,G.H., Int.J. Quantum Chem. 2000, 77, 54.
17. (a) Sundholm, D. Chem. Phys. Lett. 1999, 302, 480.
18. (b) Sundholm, D. Chem. Phys. Lett. 2000, 317, 392.
19. (c) Sundholm, D. Chem. Phys. Lett. 2000, 317, 545.
20. Nakatsuji, H.; Tokita, Y.; Hasegawa, J.; Hada, M. Chem. Phys. Lett. 1996, 256, 220.
21. Tokita, Y.; Nakatsuji, H. J. Phys. Chem. B 1997, 101, 3281.
22. Nakatsuji, H.; Hirao, K. J. Chem. Phys. 1978, 68, 2053.
23. (a) Nakatsuji, H. Chem. Phys. Lett. 1978, 59, 362.
24. (b) Nakatsuji, H. Chem. Phys. Lett. 1979, 67, 329, 334.
25. Nakatsuji, H. In Computational Chemistry-Reviews of Recent Trends, Vol. 2: SAC-CI Method: Theoretical Aspects and Some Recent Topics; Leszczynski, J., Ed.; World Scientific: Singapore, 1996.
26. Nakatsuji, H. Acta Chim. Hung. 1992, 129, 719.
27. Nakatsuji, H.; Hasegawa, J.; Hada, M. J. Chem. Phys. 1996, 104, 2321.
28. Hasegawa, J.; Hada, M.; Nonoguchi, M.; Nakatsuji, H. Chem. Phys. Lett. 1996, 250, 159.
29. (a) Toyota, K.; Hasegawa, J.; Nakatsuji, H. Chem. Phys. Lett. 1996, 250, 437.
30. (b) Toyota, K.; Hasegawa, J.; Nakatsuji, H. J. Phys. Chem. A 1997, 101, 446.
31. Nakatsuji, H.; Hasegawa, J.; Ueda, H.; Hada, M. Chem. Phys. Lett. 1996, 250, 379.
32. Tokita, Y.; Hasegawa, J.; Nakatsuji, H. J. Phys. Chem. A 1998, 102, 1843.
33. (a) Raag, R.; Poulos, T.L. Biochemistry 1989, 28, 7586.
34. (b) Jung, C.; Hoa, G.H.B.; Schröder, K.-L.; Simon, M.; Doucet, J.P. Biochemistry 1992, 31, 12855.
35. Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, E.; Takewaki, H. Gaussian basis set for molecular calculation; Elsevier: New York, 1984.
36. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
37. Nakatsuji, H. Program system for SAC and SAC-CI calculations, Program. Library No. 146 (Y4/SAC), Data Processing Center of Kyoto University, 1985; Program Library SAC85, No. 1396, Computer Center of the Institute for Molecular Science, Okazaki, 1981.
38. Nakatsuji, H.; Hada, M.; Ehara, M.; Hasegawa, J.; Nakajima, T.; Nakai, H.; Kitao, O.; Toyota, K.; SAC/SAC-CI program system (SAC-CI96) for calculating ground, excited, ionized, and electron attached states and singlet to septet spin multiplicites, 1998.
39. Nakatsuji, H. Chem. Phys. 1983, 75, 425.
40. Park, S.Y.; Shimizu, H.; Adachi, S.; Nakagawa, A.; Tanaka, I.; Nakahara, K.; Shoun, H.; Obayashi, E.; Nakamura, H.; Iizuka, T.; Shiro, Y. Nat. Struct. Biol. 1997, 4, 827.
41. Abola, E.E.; Bernstein, F.C.; Bryant, S.H.; Koetzle, T.F.; Weng, J. Protein Data Bank. In Crystallographic Databases-Information Content, Software Systems, Scientific Applications; Allen, F.H., Bergerhoff, G., Sievers, R., Eds.; Data Commission of the International Union of Crystallography: Chester, 1987; pp 107-132. Bernstein, F.C.; Koetzle, T.F.; Williams, G.J.B.; Meyer, E.F., Jr.; Brice, M.D.; Rodgers, J.R.; Kennard, O.; Shimanouchi, T.; Tasumi, M. The Protein Data Bank: a Computerbased Archival File for Macromolecular Structures. J. Mol. Biol. 1977, 112, 535.
42. Abola, E.E.; Bernstein, F.C.; Bryant, S.H.; Koetzle, T.F.; Weng, J. Protein Data Bank. In Crystallographic Databases-Information Content, Software Systems, Scientific Applications; Allen, F.H., Bergerhoff, G., Sievers, R., Eds.; Data Commission of the International Union of Crystallography: Chester, 1987; pp 107-132. Bernstein, F.C.; Koetzle, T.F.; Williams, G.J.B.; Meyer, E.F., Jr.; Brice, M.D.; Rodgers, J.R.; Kennard, O.; Shimanouchi, T.; Tasumi, M. The Protein Data Bank: a Computerbased Archival File for Macromolecular Structures. J. Mol. Biol. 1977, 112, 535.
43. Pearlman, D.A.; Case, D.A.; Caldwell, J.W.; Ross, W.S.; Cheatham, T.E., III; Ferguson, D.M.; Seibel, G.L.; Chandra Singh, U.; Weiner, P.K.; Kollman, P.A. AMBER Version 4.1; University of California, San Francisco, 1995.
44. Cornell, W.D.; Cieplak, P.; Bayly, C.I.; Gould, I.R.; Merz, K.M.; Freguson, D.R.; Spellmeyer, D.C.; Fox, T.; Caldwell, J.W.; Kollman, P.A. J. Am. Chem. Soc. 1995, 117, 5179.
45. Jorgensen, W.L.; Chandrasekhar, J.; Madura, J.D.; Impey, R.W.; Klein, M.L. J. Chem. Phys. 1983, 79, 926.
46. Hanson, L.K.; Eaton, W.A.; Sligar, S.G.; Gunsalus, I.C.; Gouterman, M.; Connell, C.R. J. Am. Chem. Soc. 1976, 98, 2672.
47. Gouterman, M. The porphyrins, edited by D. Dolphin; Academic: New York, 1977 Vol. III.
48. Dickerson, R.E.; Timkovich, R. The Enzymes, 3rd ed.; Boyer, P.D., Ed.; Academic Press: New York, 1975; Vol. 11, p 399.
49. Higuchi, T.; Uzu, S.; Hirobe, M. J. Am. Chem. Soc. 1990, 112, 7051.
50. Tokita, Y.; Yamaguchi, K.; Watanabe, Y.; Morishima, I. Inorg. Chem. 1993, 32, 329.