Reversible dioxygen binding to hemerythrin

Journal of the American Chemical Society

Volumn 125, Issue 13, 2003, Pages 3980-3987

  Wirstam, Maria ^a,b   Lippard, Stephen J ^c   Friesner, Richard A ^a  

^a Och Spine at New York Presbyterian Hospitals   (United States)

^b BIOVITRUM AB   (Sweden)

^c MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND STRENGTH (CHEMICAL); FREE ENERGY; HYDROGEN BONDS; MOLECULAR DYNAMICS; ORGANOMETALLICS; OXYGEN; QUANTUM THEORY; VAN DER WAALS FORCES;

REVERSIBLE BINDING;

PROTEINS;

CARBOXYLIC ACID; HEMERYTHRIN; IMIDAZOLE DERIVATIVE; OXYGEN; PROTEIN;

ACCURACY; ARTICLE; CALCULATION; ENERGY TRANSFER; EQUILIBRIUM CONSTANT; HYDROGEN BOND; MATHEMATICAL ANALYSIS; MOLECULAR MECHANICS; OXYGEN AFFINITY; PROTEIN BINDING; QUANTUM CHEMISTRY; QUANTUM MECHANICS;

HEMERYTHRIN; MODELS, CHEMICAL; MODELS, MOLECULAR; OXYGEN; PROTEIN CONFORMATION; QUANTUM THEORY; THERMODYNAMICS;

EID: 0242669317     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja017692r     Document Type: Article

References (36)

1. Stenkamp, R. E. Chem. Rev. 1994, 94, 715-726.
2. Holmes, M. A.; Letrong I.; Turley S.; Sieker L. C.; Stenkamp R. E. J. Mol. Biol. 1991, 218, 583-593.
3. Shiemke A. K.; Loehr T. M.; Sanders-Loehr J. J. Am. Chem. Soc. 1984, 106, 4951-4956.
4. Zhang K.; Stern E. A.; Ellis F.; Sanders-Loehr J.; Shiemke A. K. Biochemistry 1988, 27, 7470-7479.
5. Brunold T. C.; Solomon E. I. J. Am. Chem. Soc. 1999, 121, 8277-8287.
6. Garbett, K.; Darnall, D. W.; Klotz, I. M.; Williams, R. J. Arch. Biochem. Biophys. 1969, 135, 419-434.
7. York, J. L.; Bearden A. J. Biochemistry 1970, 9, 4549-4554.
8. Dawson, J. W.; Gray, H. B.; Hoenig, H. E.; Rossman, G. R.; Schredder, J. M.; Wang, R. H. Biochemistry 1972, 11, 461.
9. Garbett, K.; Darnall, D. W.; Klotz, I. M.; Williams, R. J. Arch. Biochem. Biophys. 1969, 135, 419.
10. Shiemke, A. K.; Loehr, T. M.; Sanders-Loehr, J. J. Am. Chem. Soc. 1986, 108, 2437-2443.
11. Stenkamp, R. E.; Sieker, L. C.; Jensen, L. H., McCallum, J. D.; Sanders-Loehr, J. Proc. Natl. Acad. Sci. U.S.A. 1985, 82, 713-716.
12. He, C.; Barrios A. M.; Lee, D.; Kuzelka, J.; Davydov, R. M.; Lippard, S. J.; J. Am. Chem. Soc. 2000, 122, 12683-12690.
13. Mizoguchi, T. J.; Kuzelka, J.; Spingler, B.; DuBois, J. L.; Davydov, R. M.; Hedman, B.; Hodgson, K. O.; Lippard, S. J. Inorg. Chem. 2001, 40, 4662-4673.
14. Jaguar 4.1; Schrödinger, Inc.: Portland, OR, 2000.
15. IMPACT Version 17014; Schrödinger, Inc.: Portland, OR, 2000.
16. Philipp, D. M.; Friesner, R. A. J. Comput. Chem. 1999, 20, 1468-1494.
17. Murphy, R. B.; Philipp, D. M.; Friesner, R. A. J. Comput. Chem. 2000, 16, 1442.
18. Murphy, R. B.; Cao, Y.; Beachy, M. D.; Ringnalda, M. N.; Friesner, R. A. J. Chem. Phys. 2000, 112, 10131-10141.
19. Vacek, G.; Perry, J. K.; Langlois, J.-M. Chem. Phys. Lett. 1999, 310, 189-194.
20. Noodleman, L. J. Chem. Phys. 1981, 74, 5737.
21. Gherman, B. F.; Dunietz, B. D.; Whittington, D. A.; Lippard, S. J.; Friesner, R. A. J. Am. Chem. Soc. 2001, 123, 3836-3837.
22. Jorgensen, W. A.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225.
23. Becke, A. D. Phys. Rev. A 1998, 38, 3098.
24. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
25. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
26. Curtiss, L. A. Raghavachari, K.; Redfern, P. C.; Pople J. A. J. Chem. Phys. 1997, 106, 1063.
27. Siegbahn, P. E. M.; Blomberg, M. R. A. Annu. Rev. Phys. Chem. 1999, 50, 221-249.
28. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
29. Wirstam, M.; Gherman, B. F.; Guallar, V.; Murphy, R. B.; Friesner, R. A. Manuscript in preparation.
30. The LACV3P basis set is a triple-ζ contraction of the LACVP basis set developed and tested at Schrödinger, Inc. The LACVP basis set is described in ref 31.
31. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
32. Desplanches, C.; Ruiz, E.; Rodriguez-Fortea, A.; Alvarez, S. J. Am. Chem. Soc. 2002, 124, 5197-5205.
33. Kurtz, D. M., Jr. Chem. Rev. 1990, 90, 585-606.
34. Torrent, M.; Vreven, T.; Musaev, D. G.; Morokuma, K.; Farkas, O.; Schlegel, H. B. J. Am. Chem. Soc. 2002, 124, 192-193.
35. Maestro 4.0; Schrödinger, Inc.: Portland, OR, 2000.
36. Lloyd, C. R.; Eyring, E. M.; Ellis, W. R., Jr. J. Am. Chem. Soc. 1995, 117, 11993-11994.