Molecular dynamics of mouse acetylcholinesterase complexed with huperzine A

Biopolymers

Volumn 50, Issue 4, 1999, Pages 347-359

  Tara, Sylvia ^a   Helms, Volkhard ^a   Straatsma, T P ^b   McCammon, J Andrew ^a,c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c San Diego   (United States)

Author keywords

Acetylcholinesterase; Active site gorge; Backdoor; Gating; Huperzine A; Molecular dynamics simulations; Side channel

Indexed keywords

COMPUTER SIMULATION; ENZYME INHIBITION; HYDROGEN BONDS; MOLECULAR DYNAMICS; SOLUTIONS;

ACETYLCHOLINESTERASE;

ENZYMES;

ACETYLCHOLINESTERASE; AMINO ACID; HUPERZINE A; ION CHANNEL; WATER;

ARTICLE; ENZYME ACTIVE SITE; ENZYME STRUCTURE; HYDROGEN BOND; MOLECULAR DYNAMICS; MOUSE; NONHUMAN; PROTEIN SECONDARY STRUCTURE; SIMULATION; TORPEDO CALIFORNICA;

ACETYLCHOLINESTERASE; ANIMALS; CHOLINESTERASE INHIBITORS; COMPUTER SIMULATION; MICE; MODELS, MOLECULAR; SESQUITERPENES;

EID: 0033527325     PISSN: 00063525     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-0282(19991005)50:4<347::AID-BIP1>3.0.CO;2-R     Document Type: Article

References (31)

1. Stryer, L. Biochemistry, 4th ed.; WH Freeman: San Francisco, CA, 1995, p 1017.
2. Nolle, H. J.; Rosenberry, T. L.; Neumann, E. Biochemistry 1980, 19, 3705-3711.
3. Dunnett, S. B.; Fibiger, H. C. Progr Brain Res 1993, 98, 413-420.
4. Davis, K. L; Powchick, P. The Lancet 1995, 345, 625-630.
5. Bryson, H. M.; Benfield, P. Drugs and Aging 1997, 10, 234-241.
6. Lageniere, S.; Corey, J.; Tang, X. C.; Wulfert, E.; Hanin, I. Neuropharmacology 1991, 30, 763-768.
7. Raves, M. L.; Harel, M.; Pang, Y. P.; Silman, I.; Kozikowski, A. P.; Sussman, J. L. Nat Struct Biol 1997, 4, 57-63.
8. Gilson, M. K.; Straatsma, T. P.; McCammon, J. A.; Ripoll, D. R.; Faerman, C. H.; Axelsen, P. H.; Silman, I.; Sussman, J. L. Science 1994, 263, 1276-1278.
9. Bourne, Y.; Taylor, P.; Marchot, P. Cell 1995, 83, 503-512.
10. Connolly, M. L. Science 1983, 221, 709-713.
11. Wlodek, S.T.; Clark, T. W.; Scott L. R.; McCammon, J. A. J Am Chem Soc 1997, 119, 9513-9522.
12. Darden, T, York, D, Pedersen, L. J Chem Phys 1993, 98, 10089-10092.
13. Tara, S.; Elcock, A. H.; Kirchhoff, P. D.; Briggs, J. M.; Radic, Z.; Taylor, P.; McCammon, J. A. Biopolymers 1998, 46, 465-474.
14. Radic, Z.; Kirchhoff, P. D.; Quinn, D. M.; McCammon, J. A.; Taylor, P. J Biol Chem 1997, 272, 23265-23277.
15. Zhou, H. X.; Wlodek, S. T.; McCammon, J. A. Proc Natl Acad Sci USA 1998, 95, 9280-9283.
16. Marchot, P.; Khelif, A.; Ji, Y. H.; Mansuelle, P.; Bougis, P. E. J Biol Chem 1993, 268, 12458-12467.
17. Eastman, J.; Wilson, E. J.; Cervenansky, C.; Rosenberry, T. L. J Biol Chem 1995, 270, 19694-19701.
18. Radic, Z.; Quinn, D. M.; Vellom, D. C.; Camp, S.; Taylor, P. J Biol Chem 1995, 270, 20391-20399.
19. Faerman, C.; Ripoll, D.; Bon, S.; Le Feuvre, Y.; Morel, N.; Massoulie, J.; Sussman, J. L.; Silman, I. FEBS Lett 1996, 386, 65-71.
20. Kronman, C.; Ordentlich, A.; Barak, D.; Velan, B.; Shafferman, A. J Biol Chem 1994, 269, 27819-22.
21. Molecular Simulations, Inc. 9685 Scranton Road, San Diego, CA 9121, 1996.
22. Bayly, C.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J Phys Chem 1993, 97, 10269-80.
23. Bernholdt, D. E.; Apra, E.; Fruchtl, H. A.; Guest, M. F.; Harrison, R. H.; Kendall, R. A.; Kutteh, R. A.; Long, X.; Nicholas, J. B.; Nichols, J. A.; Taylor, H. L.; Wong, A. T.; Fann, G. I.; Littlefield, R. J.; Nieplocha, J. Int J Quantum Chem Symp 1995, 29, 475-483
24. Cornell, W. D.; Cieplak, P.; Bayly C. I.; Gould, I. R. J Am Chem Soc 1996, 117, 5179-5197.
25. Madura, J. D.; Briggs, J. M.; Wade, R. C.; Davis, M. E.; Luty, B. A.; Hin, A.; Antosiewicz, J.; Gilson, M. K.; Bagheri, B.; Scott, L. R.; McCammon, J. A. Comput Phys Commun 1995, 91, 57-95
26. Goodford, P. J. J Med Chem 1985, 28, 849-857.
27. Vriend, G. J Mol Graphics 1990, 8, 52-56.
28. Hooft, R. W.; Sander, C.; Vriend, G. Proteins 1996, 26, 363-376.
29. Berendsen, HJC, Grigera, JR, Straatsma, T. P. J Phys Chem 1987, 91, 6269-6271.
30. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J Comp Phys, 1977, 23, 327-41
31. Berendsen, H. J. C.; Postma, J. P. M.; Van Gunsteren, W. F.; Di Nola, A.; Haak, J. R. J Chem Phys 1984, 81, 3684-3690.