Potential hydrogen bottleneck in nickel-iron hydrogenase

Inorganic Chemistry

Volumn 49, Issue 14, 2010, Pages 6378-6380

  Keith, Jason M ^a   Hall, Michael B ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; HYDROGENASE; NICKEL IRON HYDROGENASE; NICKEL-IRON HYDROGENASE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ENZYME ACTIVE SITE; OXIDATION REDUCTION REACTION; QUANTUM THEORY;

CATALYTIC DOMAIN; HYDROGEN; HYDROGENASE; MODELS, MOLECULAR; MOLECULAR STRUCTURE; OXIDATION-REDUCTION; QUANTUM THEORY;

EID: 77955460505     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic100522f     Document Type: Article

References (35)

1. AlBract, S. P. J. Biochim. Biophys. Acta 1994, 167, 1188.
2. For NiFeSe, see: Garcin, E.; Vernede, X.; Hatchikian, E. C.; Volbeda, A.; Frey, M.; Fontecilla-Camps, J. C. Structure 1999, 7, 557.
3. Adams, M. W. W. Biochim. Biophys. Acta 1990, 115, 1020.
4. Thauer, R. K.; Klein, A. R.; Harmann, G. C. Chem. Rev. 1996, 96, 3031.
5. (a) Higuchi, Y.; Ogata, H.; Miki, K.; Yasuoka, N.; Yagi, T. Structure 1999, 7, 549.
6. (b) Volbeda, A.; Charon, M. H.; Piras, C.; Hatchikian, E. C.; Frey, M.; Fontecilla-Camps, J. C. Nature 1995, 373, 580.
7. (c) Volbeda, A.; Garcin, E.; Piras, C.; de Lacey, A. L.; Fernandez, V. M.; Hatchikian, E. C.; Frey, M.; Fontecilla-Camps, J. C. J. Am. Chem. Soc. 1996, 118, 12989.
8. (d) Volbeda, A.; Martin, L.; Cavazza, C.; Matho, M.; Faber, B. W.; Roseboom, W.; Albract, S. P. J.; Garcin, E.; Fousset, M.; Fontecilla-Camps, J. C. J. Biol. Inorg. Chem. 2005, 10, 239.
9. (e) Ogata, H.; Hirota, S.; Nakahara, A.; Komori, H.; Shibata, N.; Kato, T.; Kano, K.; Higuchi, Y. Structure 2005, 13, 1635.
10. Siegbahn, P. E. M.; Tye, J. W.; Hall, M. B. Chem. Rev. 2007, 107, 4414.
11. (a) Kowal, A. T.; Zambrano, I. C.; Moura, I.; Moura, J. J. G.; LeGall, J.; Johnson, M. K. Inorg. Chem. 1988, 27, 1162.
12. (b) Wang, C. P.; Franco, R.; Moura, J. J. G.; Moura, I.; Day, E. P. J. Biol. Chem. 1992, 267, 7378.
13. Wang, H.Ralston, C. Y.; Patil, D. S.; Jones, R. M.; Gu, W.; Verhagen, M.; Adams, M.; Ge, P.; Riordan, C.; Marganian, C. A.; Mascharak, P.; Kovacs, J.; Miller, C. G.; Collins, T. J.; Brooker, S.; Croucher, P. D.; Wang, K.; Stiefel, E. I.; Cramer, S. P. J. Am. Chem. Soc. 2000, 122, 10544.
14. (a) Niu, S.; Thomson, L. M.; Hall, M. B. J. Am. Chem. Soc. 1999, 121, 4000.
15. (b) Fan, H.-J.; Hall, M. B. J. Biol. Inorg. Chem. 2001, 6, 467.
16. (c) Li, S.; Hall, M. B. Inorg. Chem. 2001, 40, 18.
17. (d) Niu, S.; Hall, M. B. Inorg. Chem. 2001, 40, 6201.
18. (e) Fan, H.-J.; Hall, M. B. J. Am. Chem. Soc. 2002, 124, 394.
19. (f) Pardo, A.; De Lacey, A. L.; Fernández, V. M.; Fan, H.-J.; Fan, Y.; Hall, M. B. J. Biol. Inorg. Chem. 2006, 11, 286.
20. (g) Pardo, A.; De Lacey, A. L.; Fernández, V M.; Fan, Y.; Hall, M. B. J. Biol. Inorg. Chem. 2007, 12, 751.
21. Most favorable protonation site, S(H), determined from ref 12.
22. Wu, H.; Hall, M. B. C. R. Chim. 2008, 11, 790.
23. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
24. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B1988, 37, 785.
25. Frisch, M. J. et al. Gaussian 03, revision E.01; Gaussian, Inc.: Pittsburgh, PA, 2003.
26. Niu, S.; Hall, M. B. Chem. Rev. 2000, 100, 353.
27. (a) Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
28. (b) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
29. Couty, M.; Hall, M. B. J. Comput. Chem. 1996, 17, 1359.
30. Höllwarth, A.; Böhme, M.; Dapprich, S.; Ehlers, A. W.; Gobbi, A.; Jonas, V.; Köhler, K. F.; Stegmann, R.; Veldkamp, A.; Frenking, G. Chem. Phys. Lett. 1993, 208, 237.
31. (a) Hariharan, P. C.; Pople, J. A. Chem. Phys. Lett. 1972, 16, 217.
32. (b) Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
33. Tao, J. M.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, 146401.
34. The H2 bond was calculated to be ∼0.75 Å for both functionals.
35. Lili, S. O. N.; Siebahn, P. E. M. Biochemistry 2009, 48, 1056.