Spectroscopic and computational characterization of the base-off forms of cob(II)alamin

Journal of Physical Chemistry B

Volumn 113, Issue 15, 2009, Pages 5245-5254

  Liptak, Matthew D ^a,b,c   Fleischhacker, Angela S ^a,b,c,e   Matthews, Rowena G ^a,b,c,e,f   Telser, Joshua ^a,b,c   Brunold, Thomas C ^a,b,c,d  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b Life Sciences Institute   (United States)

^c ROOSEVELT UNIVERSITY   (United States)

^d University of Wisconsin Madison ^*  (United States)

^e UNIVERSITY OF MICHIGAN   (United States)

^f Life Sciences Institute Department of Biological Chemistry Biophysics Research Division

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; CATALYSTS; DENSITY FUNCTIONAL THEORY; DICHROISM; ELECTRON RESONANCE; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENZYMES; MOLECULAR ORBITALS; PARAMAGNETIC RESONANCE; PARAMAGNETISM; QUANTUM THEORY; SPIN DYNAMICS;

AB-INITIO; COMPLEMENTARY TOOLS; COMPUTATIONAL APPROACHES; COMPUTATIONAL DATUM; CONFIGURATION INTERACTIONS; D ORBITALS; DENSITY FUNCTIONAL; ELECTRON PARAMAGNETIC RESONANCES; ELECTRONIC ABSORPTIONS; ELECTRONIC STRUCTURE CALCULATIONS; HUMAN ENZYMES; MAGNETIC CIRCULAR DICHROISMS; METHIONINE SYNTHASE; MULTI REFERENCES; SPECTROSCOPIC DATUM; SPECTROSCOPIC TECHNIQUES; SPIN DENSITIES; SPIN HAMILTONIAN PARAMETERS; SPIN-ORBIT COUPLINGS; UNPAIRED ELECTRONS; VITAMIN B;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

EID: 65249119672     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp810136d     Document Type: Article

References (78)

1. Lexa, D.; Saveant, J. M. Acc. Chem. Res. 1983, 16, 235-243.
2. Wolthers, K. R.; Basran, J.; Munro, A. W.; Scrutton, N. S. Biochemistry 2003, 42, 3911-3920.
3. Kraütler, B.; Keller, W.; Hughes, M.; Caderas, C.; Kratky, C. J. Chem. Soc., Chem. Commun. 1987, 1678, 1680.
4. Wirt, M. D.; Sagi, I.; Chance, M. R Biophys. J. 1992, 63, 412- 417.
5. Giorgetti, M.; Ascone, I.; Berrettoni, M.; Conti, P.; Zamponi, S.; Marassi, R. J. Biol. Inorg. Chem. 2000, 5, 156-166.
6. Schrauzer, G. N.; Deutsch, E.; Windgassen, R. J. J. Am. Chem. Soc. 1968, 90, 2441-2442.
7. Schrauzer, G. N.; Deutsch, E. J. Am. Chem. Soc. 1969, 91, 3341- 3350.
8. Matthews, R. G. Acc. Chem. Res. 2001, 34, 681-689.
9. Leal, N. A.; Park, S. D.; Kima, P. E.; Bobik, T. A. J. Biol. Chem. 2003, 278, 9227-9234.
10. Bayston, J. H.; Looney, F. D.; Pilbrow, J. R.; Winfield, M. E. Biochemistry 1970, 9, 2164-2172.
11. Cockle, S.; Hill, H. A. O.; Ridsdale, S.; Williams, R. J. P. J. Chem. Soc., Dalton Trans. 1972, 297, 302.
12. Trommel, J. S.; Warncke, K.; Marzilli, L. G. J. Am. Chem. Soc. 2001, 123, 3358-3366.
13. Van Doorslaer, S.; Jeschke, G.; Epel, B.; Goldfarb, D.; Eichel, R.- A.; Kraütler, B.; Schweiger, A. J. Am. Chem. Soc. 2003, 125, 5915-5927.
14. Palmer, G. Electron Paramagnetic Resonance of Metalloproteins. In Physical Methods in Bioinorganic Chemistry; Que, L., Jr., Ed.; University Science Books: Sausalito, CA, 2000; pp 121-185.
15. McGarvey, B. R. Can. J. Chem. 1975, 53, 2498-2511.
16. Liptak, M. D.; Datta, S.; Matthews, R. G.; Brunold, T. C. J. Am. Chem. Soc. 2008, 130, 16374-16381.
17. Stich, T. A.; Yamanishi, M.; Banerjee, R.; Brunold, T. C. J. Am. Chem. Soc. 2005, 127, 7660-7661.
18. Stich, T. A.; Buan, N. R.; Escalante-Semerena, J. C.; Brunold, T. C. J. Am. Chem. Soc. 2005, 127, 8710-8719.
19. Liptak, M. D.; Fleischhacker, A. S.; Matthews, R. G.; Brunold, T. C. Biochemistry 2007, 46, 8024-8035.
20. St. Maurice, M.; Mera, P. E.; Park, K.; Brunold, T. C.; Escalante- Semerena, J. C.; Rayment, I. Biochemistry 2008, 47, 5755-5766.
21. Park, K.; Mera, P. E.; Escalante-Semerena, J. C.; Brunold, T. C. Biochemistry 2008, 47, 9007-9015.
22. Stich, T. A.; Buan, N. R.; Brunold, T. C. J. Am. Chem. Soc. 2004, 126, 9735-9749.
23. Ingram, D. J. E.; Bennett, J. E. Discuss Faraday Soc. 1955, 19, 140-146.
24. Assour, J. M.; Kahn, W. K. J. Am. Chem. Soc. 1965, 87, 207-212.
25. De Bolfo, J. A.; Smith, T. D.; Boas, J. F.; Pilbrow, J. R. J. Chem. Soc., Faraday Trans. 1976, 72, 481-494.
26. Heucher, R.; Chandramouli, G. V. R.; Manoharan, P. T. J. Porphyrins Phthalocyanines 1998, 2, 423-427.
27. Kobayashi, N.; Nakajima, S.-I.; Ogata, H.; Fukuda, T. Chem. Eur. J. 2004, 10, 6294-6312.
28. Assour, J. M. J. Chem. Phys. 1965, 43, 2477-2489.
29. Walker, F. A. J. Am. Chem. Soc. 1970, 92, 4235-4244.
30. Hill, H. A. O.; Sadler, P. J.; Williams, R. J. P. J. Chem. Soc., Dalton Trans. 1973, 1663, 1667.
31. Barry, C. D.; Hill, H. A. O.; Mann, B. E.; Sadler, P. J.; Williams, R. J. P. J. Am. Chem. Soc. 1973, 95, 4545-4551.
32. Walker, F. A. J. Magn. Reson. 1974, 15, 201-218.
33. Lau, P. W.; Lin, W. C. J. Inorg. Nucl. Chem. 1975, 37, 2389- 2398.
34. Iwaizumi, M.; Ohba, Y.; Iida, H.; Hirayama, M. Inorg. Chim. Acta 1984, 82, 47-52.
35. Ukrainczyk, L.; Chibwe, M.; Pinnavaia, T. J.; Boyd, S. A. J. Phys. Chem. 1994, 98, 2668-2676.
36. Baumgarten, M.; Winscom, C. J.; Lubitz, W. Appl. Magn. Reson. 2001, 20, 35-70.
37. Van Doorslaer, S.; Schweiger, A. Phys. Chem. Chem. Phys. 2001, 3, 159-166.
38. Ozarowski, A.; Lee, H. M.; Balch, A. L. J. Am. Chem. Soc. 2003, 125, 12606-12614.
39. Marcus, R. A.; Sutin, N. Biochim. Biophys. Acta 1985, 811, 265- 322.
40. Neese, F. J. Chem. Phys. 2003, 119, 9428-9443.
41. Amaratunga, M.; Fluhr, K.; Jarrett, J. T.; Drennan, C. L.; Ludwig, M. L.; Matthews, R. G.; Scholten, J. D. Biochemistry 1996, 35, 2453- 2463.
42. Portis, A. M. Phys. Rev. 1956, 104, 584-588.
43. Nilges, M. J. Electron paramagnetic resonance studies of low symmetry nickel(I) and molybdenum(V) complexes. Ph.D. Thesis, University of Illinois, Urbana, IL, 1979.
44. Neese, F.; Solomon, E. I. Inorg. Chem. 1999, 38, 1847-1865.
45. Kräutler, B.; Keller, W.; Kratky, C. J. Am. Chem. Soc. 1989, 111, 8938-8940.
46. Szalda, D. J.; Schwarz, C. L.; Endicott, J. F.; Fujita, E.; Creutz, C. Inorg. Chem. 1989, 28, 3214-3219.
47. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C. F.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
48. Fonseca Guerra, C. F.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391-403.
49. Neese, F. ORCA 2.6.35; Universität Bonn: Bonn, Germany, 2008.
50. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys 1980, 58, 1200- 1211.
51. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
52. Perdew, J. P.; Wang, Y. Phys. Rev. B: Condens. Matter 1992, 45, 13244-13249.
53. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571- 2577.
54. Neese, F. J. Comput. Chem. 2003, 24, 1740-1747.
55. Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119-124.
56. Neese, F. J. Chem. Phys. 2001, 115, 11080-11096.
57. Neese, F. J. Chem. Phys. 2005, 122, 034107.
58. Weigend, F.; Häser, M. Theor. Chem. Acc. 1997, 97, 331-340.
59. Neese, F.; Olbrich, G. Chem. Phys. Lett. 2002, 362, 170-178.
60. Bergman, D. L.; Laaksonen, L.; Laaksonen, A. J. Mol. Graphics Modell. 1997, 15, 301-306.
61. Laaksonen, L. gOpenMol 2.32; Center for Scientific Computing: Espoo, Finland, 2002.
62. Laaksonen, L. J. Mol. Graphics 1992, 10, 33-34.
63. Neese, F. J. Am. Chem. Soc. 2006, 128, 10213-10222.
64. Hyde, J. S.; Froncisz, W. A. Annu. Rev. Biophys. Bioeng. 1982, 11, 391-417.
65. Stich, T. A.; Seravalli, J.; Venkateshrao, S.; Spiro, T. G.; Ragsdale, S. W.; Brunold, T. C. J. Am. Chem. Soc. 2006, 128, 5010-5020.
66. Brunold, T. C.; Conrad, K. S.; Liptak, M. D.; Park, K. Coord. Chem. Rev . 2008, 253, 779-794.
67. Martin, C. H.; Zerner, M. C. Electronic Structure Calculations on Transition Metal Complexes: Ab-Initio and Approximate Models. In Inorganic Electronic Structure and Spectroscopy; Solomon, E. I., Lever, A. B. P., Eds.; John Wiley & Sons: New York, 1999; Vol. 1, pp 555-659.
68. Levine, I. N. Quantum Chemistry; Prentice Hall: Upper Saddle River, NJ, 1999.
69. Goedken, V. L.; Kildahl, N. K.; Busch, D. H. J. Coord. Chem. 1977, 7, 89-103.
70. Roos, B. O.; Taylor, R. T.; Siegbahn, P. E. M. Chem. Phys. 1980, 48, 157-173.
71. Neese, F.; Petrenko, T.; Ganyushin, D.; Olbrich, G. Coord. Chem. Rev. 2007, 251, 288-327.
72. Miralles, J.; Castell, O.; Caballol, R.; Malrieu, J.-P. Chem. Phys. 1993, 172, 33-43.
73. Neese, F. J. Inorg. Biochem. 2006, 100, 716-726.
74. Liptak, M. D.; Brunold, T. C. J. Am. Chem. Soc. 2006, 128, 9144- 9156.
75. Bandarian, V.; Pattridge, K. A.; Lennon, B. W.; Huddler, D. P.; Matthews, R. G.; Ludwig, M. L. Nat. Struct. Biol. 2002, 9, 53-56.
76. Datta, S.; Koutmos, M.; Pattridge, K. A.; Ludwig, M. L.; Matthews, R. G Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 4115-4120.
77. Hall, D. A.; Jordan-Starck, T. C.; Loo, R. O.; Ludwig, M. L.; Matthews, R. G. Biochemistry 2000, 39, 10711-10719.
78. Bauer, C. B.; Fonseca, M. V.; Holden, H. M.; Thoden, J. B.; Thompson, T. B.; Escalante-Semerena, J. C.; Rayment, I. Biochemistry 2001, 40, 361-374.