Quantum chemical calculations of the NHA bound nitric oxide synthase active site: O2 binding and implications for the catalytic mechanism

Journal of the American Chemical Society

Volumn 126, Issue 33, 2004, Pages 10267-10270

  Cho, Kyung Bin ^a   Gauld, James W ^a  

^a UNIVERSITY OF WINDSOR   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; HYDROGEN; OXYGEN; PROBABILITY DENSITY FUNCTION; PROTONS;

NITRIC OXIDE SYNTHASES; OXYGEN BOUNDS; PROTON AFFINITY;

NITROGEN COMPOUNDS;

NITRIC OXIDE SYNTHASE; OXYGEN;

ARTICLE; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; ENZYME ACTIVE SITE; HYDROGEN BOND; QUANTUM CHEMISTRY;

ARGININE; BINDING SITES; CATALYSIS; COMPUTER SIMULATION; ELECTROSTATICS; MODELS, MOLECULAR; NITRIC OXIDE SYNTHASE; NITRIC OXIDE SYNTHASE TYPE II; OXYGEN; PROTEIN CONFORMATION; PROTONS; QUANTUM THEORY; THERMODYNAMICS;

EID: 4143050236     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja049186i     Document Type: Article

References (18)

1. Stuehr, D. J.; Griffith, O. W, Mammalian nitric oxide synthases. In Advances in Enzymology and Related Areas of Molecular Biology; Meister, A., Ed. Interscience: New York, 1992; Vol. 65, pp 287-346.
2. Stuehr, D. J. Biochim. Biophys. Acta 1999, 1411, 217-230.
3. Kerwin, J. F. J.; Lancaster, J. R. J.; Feldman, P. L. J. Med. Chem. 1995, 38, 4343-4362.
4. Sono, M.; Roach, M. P.; Coulter, E. D.; Dawson, J. H. Chem. Rev. 1996, 96, 2841-2887.
5. Crane, B. R.; Arvai, A. S.; Ghosh, D. K.; Wu, C.; Getzoff, E. D.; Stuehr, D. J.; Tainer, J. A. Science 1998, 279, 2121-2126.
6. Crane, B. R.; Arvai, A. S.; Ghosh, S.; Getzoff, E. D.; Stuehr, D. J.; Tainer, J. A. Biochemistry 2000, 39, 4608-4621.
7. Kohn, W.; Sham, L. J. Phys. Rev. 1965, A140, 1133-1138.
8. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
9. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
10. Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377.
11. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
12. Schrödinger, L. L. C. Jaguar, 5.5; Portland, OR, 1991-2003.
13. Blomberg, M. R. A.; Siegbahn, P. E. M. J. Phys. Chem. B 2001, 105, 9375-9386.
14. Tierney, D. L.; Huang, H.; Martasek, P.; Masters, B. S. S.; Silverman, R. B.; Hoffman, B. M. Biochemistry 1999, 38 (12), 3704-3710.
15. Tantillo, D. J.; Fukuto, J. M.; Hoffman, B. M.; Silverman, R. B.; Houk, K. N. J. Am. Chem. Soc. 2000, 122, 536-537.
16. Pelmenschikov, V.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Biol. Inorg. Chem. 2001, 7, 284-298.
17. Himo, F.; Siegbahn, P. E. M. Chem. Rev. 2003, 103, 2421-2456.
18. Huang, H.; Hah, J.-M.; Silverman, R. B. J. Am. Chem. Soc. 2001, 123, 2674-2676.