Comparison of formation of reactive conformers for the SN2 displacements by CH3CO2- in water and by Asp 124-CO2- in a haloalkane dehalogenase

Proceedings of the National Academy of Sciences of the United States of America

Volumn 100, Issue 5, 2003, Pages 2215-2219

  Hur, Sun ^a   Kahn, Kalju ^a   Bruice, Thomas C ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1,2 DICHLOROETHANE; ALKANE DERIVATIVE; ASPARTIC ACID; CARBOXYLIC ACID; HALOALKANE DEHALOGENASE; SULFUR; UNCLASSIFIED DRUG; WATER;

ARTICLE; CARBOXYLATION; CHEMICAL MODIFICATION; CHEMICAL REACTION; CHEMICAL STRUCTURE; ENZYME ACTIVE SITE; MICHAEL ADDITION; MOLECULAR DYNAMICS; NONHUMAN; PRIORITY JOURNAL; REACTION ANALYSIS; SIMULATION; STRUCTURE ANALYSIS; XANTHOBACTER;

ACETATES; ASPARTIC ACID; BINDING SITES; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BONDING; HYDROLASES; KINETICS; MODELS, CHEMICAL; MODELS, MOLECULAR; SULFUR; THERMODYNAMICS; TIME FACTORS; WATER; XANTHOBACTER;

XANTHOBACTER;

EID: 0037418209     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.242721799     Document Type: Article

References (16)

1. Schanstra, J. P., Ridder, I. S., Heimeriks, G. J., Rink, R., Poelarends, G. J., Kalk, K. H., Dijkstra, B. W. & Janssen, D. B. (1996) Biochemistry 35, 13186-13195.
2. Shurki, A., Strajbi, M., Villa, J. & Warshel, A. (2002) J. Am. Chem. Soc. 124, 4097-4107.
3. Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W. & Klein, M. L. (1983) J. Chem. Phys. 79, 926-935.
4. Lightstone, F. C., Zheng, Y.-J., Maulitz, A. H. & Bruice, T. C. (1997) Prot. Natl. Acad. Sci. USA 94, 8417-8420.
5. Wiberg, K. B., Keith, T. A., Frisch, M. J. & Murcko, M. J. (1995) J. Phys. Chem. 99, 9072-9079.
6. Jorgensen, W. L., McDonald, N. A., Selmi, M. & Rablen, P. R. (1995) J. Am. Chem. Soc. 117, 11809-11810.
7. Brooks, B. R., Bruccoleri, R. E., Olafson, B. D., States, D. J., Swaminathan, S. & Karplus, M. J. (1983) J. Comput. Chem. 4, 187-217.
8. MacKerell, J. A. D., Bashford, D., Bellott, M., Dunbrack, R. L., Jr., Evanseck, J. D., Field, M. J., Fischer, S., Gao, J., Guo, H., Ha, S., et al. (1998) J. Phys. Chem. B 102, 3586-3616.
9. Verlet, L. (1967) Phys. Rev. 159, 98-113.
10. Berendsen, H. J. C., Postma, J. P. M., Van Gunsteren, W. F., DiNola, A. & Haak, J. R. (1984) J. Chem. Phys. 81, 3684-3690.
11. Li, A.-J. & Nussinov, R. (1998) Proteins Struct. Funct. Genet. 32, 111-127.
12. Lightstone, F. C., Zheng, Y.-J. & Bruice, T. C. (1998) J. Am. Chem. Soc. 120, 5611-5621.
13. Schindler, J. F., Naranjo, P. A., Honaberger, D. A., Chang, C.-H., Brainard, J. R., Vanderberg, L. A. & Unkefer, C. J. (1999) Biochemistry 38, 5772-5778.
14. Kaminski, G. A. & Jorgensen, W. L. (1998) J. Phys. Chem. B 102, 1787-1796.
15. Lau, E. Y., Kahn, K., Bash, P. & Bruice, T. C. (2000) Prot. Natl. Acad. Sci. USA 97, 9937-9942.
16. Shaik, S. S., Schlegel, H. B. & Wolfe, S. (1992) Theoretical Aspects of Physical Organic Chemistry (Wiley, New York).