Molecular dynamics simulation of cocaine binding with human butyrylcholinesterase and its mutants

Journal of Physical Chemistry B

Volumn 109, Issue 10, 2005, Pages 4776-4782

  Hamza, Adel ^a,b   Cho, Hoon ^a   Tai, Hsin Hsiung ^a   Zhan, Chang Guo ^a  

^a University of Kentucky   (United States)

^b Chosun University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

BUTRYLCHOLINESTERASE; COCAINE; COCAINE BINDING; X-RAY CRYSTAL STRUCTURE;

CATALYSIS; CATALYST ACTIVITY; CRYSTAL STRUCTURE; ENZYMES; HYDROLYSIS; METABOLISM; MUTAGENESIS; TOXIC MATERIALS;

MOLECULAR DYNAMICS;

CHOLINESTERASE; COCAINE; WATER;

ARTICLE; BIOLOGY; CATALYSIS; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; GENETICS; HYDROLYSIS; METABOLISM; MUTATION; PHYSIOLOGY; X RAY CRYSTALLOGRAPHY;

BUTYRYLCHOLINESTERASE; CATALYSIS; COCAINE; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; HYDROLYSIS; MODELS, CHEMICAL; MODELS, MOLECULAR; MUTATION; WATER;

EID: 15944420158     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0447136     Document Type: Article

References (46)

1. (a) Gawin, F. H.; Ellinwood, Jr.; E. H. N. Engl. J. Med. 1988, 318, 1173.
2. (b) Landry, D. W. Sci. Am. 1997, 276, 28.
3. Singh, S. Chem. Rev. 2000, 100, 925.
4. Sparenborg, S.; Vocci, F.; Zukin, S. Drug Alcohol Depend. 1997, 48, 149.
5. Gorelick, D. A. Drug Alcohol Depend. 1997, 48, 159.
6. Landry, D. W.; Zhao, K.; Yang, G. X.-Q.; Glickman, M.; Georgiadis, T. M. Science 1993, 259, 1899.
7. (a) Yang, G.; Chun, J.; Arakawa-Uramoto, H.; Wang, X.; Gawinowicz, M. A.; Zhao, K.; Landry, D. W. J. Am. Chem. Soc. 1996, 118, 5881.
8. (b) Mets, B.; Winger, G.; Cabrera, C.; Seo, S.; Jamdar, S.; Yang, G.; Zhao, K.; Briscoe, R. J.; Almonte, R.; Woods, J. H.; Landry, D. W. Proc. Natl. Acad. Sci. U.SA. 1998, 95, 10176.
9. Kamendulis, L. M.; Brzezinski, M. R.; Pindel, E. V.; Bosron, W. F.; Dean, R. A. J. Pharmacol. Exp. Ther. 1996, 279, 713.
10. Poet, T. S.; McQueen, C. A.; Halpert, J. R. Drug Metab. Dispos. 1996, 24, 74.
11. Pan, W.-J.; Hedaya, M. A. J. Pharm. Sci. 1999, 88, 468.
12. Sukbuntherng, J.; Martin, D. K.; Pak, Y.; Mayersohn, M. J. Pharm. Sci. 1996, 85, 567.
13. Browne, S. P.; Slaughter, E. A.; Couch, R. A.; Rudnic, E. M.; McLean, A. M. Biopharm. Drug Dispos. 1998, 19, 309.
14. (a) Carmona, G. N.; Baum, I.; Schindler, C. W.; Goldberg, S. R.; Jufer, R. Life Sci. 1996, 59, 939.
15. (b) Lynch, T. J.; Mattes, C. E.; Singh, A.; Bradley, R. M.; Brady, R. O.; Dretchen, K. L. Toxicol. Appl. Pharmacol. 1997, 145, 363.
16. Mattes, C. E.; Lynch, T. J.; Singh, A.; Bradley, R. M.; Kellaris, P. A.; Brady, R. O.; Dretchen, K. L. Toxicol. Appl. Pharmacol. 1997, 145, 372.
17. Mattes, C. E.; Belendiuk, G. W.; Lynch, T. J.; Brady, R. O.; Dretchen, K. L. Addict. Biol. 1998, 3, 171.
18. Gately S. J. Biochem. Pharmacol. 1991, 41, 1249.
19. Gately, S. J.; MacGregor, R. R.; Fowler, J. S.; Wolf, A. P.; Dewey, S. L.; Schlyer, D. J. J. Neurochem. 1990, 54, 720.
20. (a) Masson, P.; Legrand, P.; Bartels, C. F.; Froment, M.-T.; Schopfer, L. M.; Lockridge, O. Biochemistry 1997, 36, 2266.
21. (b) Masson, P.; Xie, W.; Froment, M.-T.; Levitsky, V.; Fortier, P.-L.; Albaret, C.; Lockridge, O. Biochim. Biophys. Acta 1999, 1433, 281.
22. (c) Xie, W.; Altamirano, C. V.; Bartels, C. F.; Speirs, R. J.; Cashman, J. R.; Lockridge, O. Mol. Pharmacol. 1999, 55, 83.
23. (d) Duysen, E. G.; Bartels, C. F.; Lockridge, O. J. Pharmacol. Exp. Ther. 2002, 302, 751.
24. (e) Nachon, F.; Nicolet, Y.; Viguie, N.; Masson, P.; Fontecilla-Camps, J. C.; Lockridge, O. Eur. J. Biochem. 2002, 269, 630.
25. (f) Zhan, C.-G.; Landry, D. W. J. Phys. Chem. A 2001, 105, 1296.
26. Berkman, C. E.; Underiner, G. E.; Cashman, J. R. Biochem. Pharmcol. 1997, 54, 1261.
27. (a) Sun, H.; Yazal, J. E.; Lockridge, O.; Schopfer, L. M.; Brimijoin, S.; Pang, Y.-P. J. Biol. Chem. 2001, 276, 9330.
28. (b) Sun, H.; Shen, M. L.; Pang, Y. P.; Lockridge, O.; Brimijoin, S. J. Pharmacol. Exp. Ther. 2002, 302, 710.
29. (c) Sun, H.; Pang, Y. P.; Lockridge, O.; Brimijoin, S. Mol. Pharmacol. 2002, 62, 220.
30. Zhan, C.-G.; Zheng, F.; Landry, D. W. J. Am. Chem. Soc. 2003, 125, 2462.
31. Nicolet, Y.; Lockridge, O.; Masson, P.; Fontecilla-Camps, J. C.; Nachon, F. J. Biol. Chem. 2003, 278, 41141.
32. (a) Bernstein, F. C.; Koetzle, T. F.; Williams, G. J.; Meyer, E. E., Jr.; Brice, M. D.; Rodgers, J. R.; et al. J. Mol. Biol. 1977, 112, 535.
33. (b) http://www.rcsb.org/pdb/.
34. Sali, A.; Blundell, T. L. J. Mol. Biol. 1990, 212, 403.
35. Sali, A.; Blundell, T. L. J. Mol. Biol. 1993, 234, 779.
36. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
37. Harvey, S. C. Proteins 1989, 5, 78-92.
38. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
39. (a) Zhan, C.-G.; Norberto de Souza, O.; Rittenhouse, R.; Ornstein, R. L. J. Am. Chem. Soc. 1999, 121, 7279.
40. (b) Koca, J.; Zhan, C.-G.; Rittenhouse, R.; Ornstein, R. L. J. Am. Chem. Soc. 2001, 123, 817.
41. (c) Koca, J.; Zhan, C.-G.; Rittenhouse, R. C.; Ornstein, R. L. J. Comput. Chem. 2003, 24, 368.
42. Case, D. A.; Pearlman, D. A.; Caldwell, J. W.; Cheatham, T. E., III; Wang, J.; Ross, W. S.; Simmerling, C. L.; Darden, T. A.; Merz, K. M.; Stanton, R. V.; Cheng, A. L.; Vincent, J. J.; Crowley, M.; Tsui, V.; Gohlke, H.; Radmer, R. J.; Duan, Y.; Pitera, J.; Massova, I.; Seibel, G. L.; Singh, U. C.; Weiner, P. K.; Kollman, P. A. AMBER 7: University of California, San Francisco, CA, 2002.
43. Berendsen, H. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Comput. Phys. 1984, 81, 3684.
44. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. C. J. Comput. Phys. 1977, 23, 327.
45. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T. A.; Lee, H.; Pedersen; L. G. J. Chem. Phys. 1995, 98, 10089.
46. Braman, J.; Papworth, C.; Greener, A. Methods Mol. Biol. 1996, 57, 5731.