Proton-coupled electron transfer in soybean lipoxygenase: Dynamical behavior and temperature dependence of kinetic isotope effects

Journal of the American Chemical Society

Volumn 129, Issue 1, 2007, Pages 187-196

  Hatcher, Elizabeth ^a   Soudackov, Alexander V ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYST ACTIVITY; CORRELATION METHODS; ELECTRON TRANSITIONS; FUNCTION EVALUATION; ISOTOPES; PROBABILITY; QUANTUM THEORY;

KINETIC ISOTOPE EFFECTS (KIE); SOYBEAN LIPOXYGENASE; VIBRATIONAL WAVEFUNCTIONS; VIBRONICALLY NONADIABATIC FORMULATIONS;

ENZYMES;

DEUTERIUM; HYDROGEN; ISOTOPE; LIPOXYGENASE;

ARTICLE; CALCULATION; CORRELATION ANALYSIS; DYNAMIC EXERCISE; ELECTRON TRANSPORT; ENZYME ANALYSIS; ENZYME KINETICS; MOLECULAR DYNAMICS; PHYTOCHEMISTRY; QUANTUM MECHANICS; SIMULATION; TEMPERATURE DEPENDENCE;

ELECTRON TRANSPORT; ENTROPY; ISOTOPES; KINETICS; LIPOXYGENASE; PROTONS; SOYBEAN PROTEINS; TEMPERATURE;

EID: 33846047459     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0667211     Document Type: Article

References (65)

1. Samuelsson, B.; Dahlen, S.-E.; Lindgren, J. A.; Rouzer, C. A.; Serhan, C. N. Science 1987, 237, 1171-1176.
2. Steele, V. E.; Holmes, C. A.; Hawk, E. T.; Kopelovich, L.; Lubet, R. A.; Crowell, J. A.; Sigman, C. C.; Kelloft, G. J. Cancer, Epidemiol., Biomarkers Prev. 1999, 8, 467-483.
3. Rioux, N.; Castonguay, A. Carcinogenesis 1998, 19, 1393-1400.
4. Nie, D.; Hillman, G. G.; Geddes, T.; Tang, K.; Pierson, C.; Grignon, D. J.; Honn, K. V. Cancer Res. 1998, 58, 4047-4051.
5. Ghosh, J.; Myers, C. E. Proc. Natl. Acad. Sci. U.S.A. 1998, 95, 13182-13187.
6. Lewis, E. R.; Johansen, E.; Holman, T. R. J. Am. Chem. Soc. 1999, 121, 1395-1396.
7. Segraves, E. N.; Holman, T. R. Biochemistry 2003, 42, 5236-5243.
8. Rickert, K. W.; Klinman, J. P. Biochemistry 1999, 38, 12218-12228.
9. Knapp, M. J.; Rickert, K. W.; Klinman, J. P. J. Am. Chem. Soc. 2002, 124, 3865-3874.
10. Minor, W.; Steczko, J.; Stec, B.; Otwinowski, Z.; Bolin, J. T.; Walter, R.; Axelrod, B. Biochemistry 1996, 35, 10687-10701.
11. Tomchick, D. R.; Phan, P.; Cymborowski, M.; Minor, W.; Holman, T. R. Biochemistry 2001, 40, 7509-7517.
12. Knapp, M. J.; Seebeck, F. P.; Klinman, J. P. J. Am. Chem. Soc. 2001, 123, 2931-2932.
13. Lehnert, N.; Solomon, E. I. J. Biol. Inorg. Chem. 2003, 8, 294-305.
14. Hatcher, E.; Soudackov, A. V.; Hammes-Schiffer, S. J. Am. Chem. Soc. 2004, 126, 5763-5775.
15. Glickman, M. H.; Wiseman, J. S.; Klinman, J. P. J. Am. Chem. Soc. 1994, 116, 793-794.
16. Hwang, C.-C.; Grissom, C. B. J. Am. Chem. Soc. 1994, 116, 795-796.
17. Jonsson, T.; Glickman, M. H.; Sun, S.; Klinman, J. P. J. Am. Chem. Soc. 1996, 118, 10319-10320.
18. Borowski, T.; Krol, M.; Chruszcz, M.; Broclawik, E. J. Phys. Chem. B 2001, 105, 12212-12220.
19. Borowski, T.; Broclawik, E. J. Phys. Chem. B 2003, 107, 4639-4646.
20. Tejero, I.; Eriksson, L. A.; Gonzalez-Lafont, A.; Marquet, J.; Lluch, J. M. J. Phys. Chem. B 2004, 108, 13831-13838.
21. Kuznetsov, A. M.; Ulstrup, J. Can. J. Chem. 1999, 77, 1085-1096.
22. Tresadern, G.; McNamara, J. P.; Mohr, M.; Wang, H.; Burton, N. A.; Hillier, I. H. Chem. Phys. Lett. 2002, 358, 489-494.
23. Knapp, M. J.; Klinman, J. P. Eur. J. Biochem. 2002, 269, 3113-3121.
24. Mincer, J. S.; Schwartz, S. D. J. Chem. Phys. 2004, 120, 7755-7760.
25. Olsson, M. H. M.; Siegbahn, P. E. M.; Warshel, A. J. Am. Chem. Soc. 2004, 126, 2820-2828.
26. Olsson, M. H. M.; Siegbahn, P. E. M.; Warshel, A. J. Biol. Inorg. Chem. 2004, 9, 96-99.
27. Siebrand, W.; Smedarchina, Z. J. Phys. Chem. B 2004, 108, 4185-4195.
28. Soudackov, A.; Hatcher, E.; Hammes-Schiffer, S. J. Chem. Phys. 2005, 122, 014505.
29. Hatcher, E.; Soudackov, A.; Hammes-Schiffer, S. Chem. Phys. 2005, 319, 93-100.
30. Hatcher, E.; Soudackov, A.; Hammes-Schiffer, S. J. Phys. Chem. B 2005, 109, 18565-18574.
31. Cukier, R. I. J. Phys. Chem. 1996, 100, 15428-15443.
32. Cukier, R. I.; Nocera, D. G. Annu. Rev. Phys. Chem. 1998, 49, 337-369.
33. Cukier, R. I. Biochim. Biophys. Acta-Bioenergetics 2004, 1655, 37-44.
34. Soudackov, A.; Hammes-Schiffer, S. J. Chem. Phys. 2000, 113, 2385-2396.
35. Hammes-Schiffer, S. Acc. Chem. Res. 2001, 34, 273-281.
36. Georgievskii, Y.; Stuchebrukhov, A. A. J. Chem. Phys. 2000, 113, 10438-10450.
37. Mayer, J. M. Annu. Rev. Phys. Chem. 2004, 55, 363-390.
38. Borgis, D.; Lee, S.; Hynes, J. T. Chem. Phys. Lett. 1989, 162, 19-26.
39. Borgis, D.; Hynes, J. T. J. Chem. Phys. 1991, 94, 3619-3628.
40. Suarez, A.; Silbey, R. J. Chem. Phys. 1991, 94, 4809-4816.
41. Trakhtenberg, L. I.; Klochikhin, V. L.; Pshezhetsky, S. Y. Chem. Phys. 1982, 69, 121-134.
42. Kiefer, P. M.; Hynes, J. T. Solid State Ionics 2004, 168, 219.
43. Mayer, J. M. Acc. Chem. Res. 1998, 31, 441-450.
44. Clark, K. B.; Culshaw, P. N.; Griller, D.; Lossing, F. P.; Simoes, J. A. M.; Walton, J. C. J. Org. Chem. 1991, 56, 5535-5539.
45. Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions; John Wiley & Sons, Inc.: New York, 1991.
46. Dahl, J. P.; Springborg, M. J. Chem. Phys. 1987, 88, 4535.
47. Morris, G. M.; Goodsell, D. S.; Halliday, R. S.; Huey, R.; Hart, W. E.; Belew, R. K.; Olson, A. J. J. Comput. Chem. 1998, 19, 1639-1662.
48. Bashford, D.; Karplus, M. Biochemistry 1990, 29, 10219-10225.
49. Gordon, J. C.; Myers, J. B.; Folta, T.; Shoja, V.; Heath, L. S.; Onufriev, A. Nucleic Acids Res. 2005, 33, W368-W371.
50. Jorgensen, W. L. J. Am. Chem. Soc. 1981, 103, 335.
51. Jorgensen, W. L.; Chandreskhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1982, 79, 926-935.
52. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Could, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197.
53. Bayly, C.; Cieplak, P.; Cornell, W.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269-10280.
54. Frisch, M. J.; et al. Gaussian 03. revision C.03: Gaussian, Inc.; Pittsburgh, PA, 2003.
55. Zhou, Z.; Khan, S. U. M. J. Phys. Chem. 1989, 93, 5292-5295.
56. Hoops, S. C.; Anderson, K. W.; Merz, K. M. J. Am. Chem. Soc. 1991, 113, 8262-8270.
57. Lin, W.; Welsh, W. J.; Harris, W. R. Inorg. Chem. 1994, 33, 884-890.
58. Melchionna, S.; Cozzini, S. DLPROTEIN, 2.1; Rome, Italy, 2001.
59. Smith, W.; Forester, T. R. DL_POLY_2.14, CCLRC: Daresbury Laboratory, Warrington, England, 2003.
60. Ewald, P. P. Ann. Phys. 1921, 64, 253-287.
61. Verlet, L. Phys. Rev. 1967, 159, 98-103.
62. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327.
63. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697.
64. Nose, S. Mol. Phys. 1984, 52, 255-268.
65. Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33-38.