Computational study of KNI-272, a potent inhibitor of HIV-1 protease: On the mechanism of preorganization

Journal of Physical Chemistry B

Volumn 103, Issue 6, 1999, Pages 1031-1044

  David, Laurent ^a   Luo, Ray ^a   Head, Martha S ^b   Gilson, Michael K ^a,c  

^a UNIVERSITY OF MARYLAND BIOTECHNOLOGY INSTITUTE   (United States)

^b GLAXOSMITHKLINE   (United Kingdom)

^c NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001234437     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp983675l     Document Type: Article

References (26)

1. Kiso, Y. Biopolymers 1996, 40, 235.
2. Kageyama, S.; Mimoto, T.; Murakawa, Y.; Nomizu, M.; Ford, H., Jr.; Shirasaka, T.; Gulnik, S.; Erickson, J.; Takada, K.; Broder, S.; Kiso, Y.; Mitsuya, H. Antimicrob. Agents Chemother. 1993, 37, 810.
3. Baldwin, E. T.; Bhat, T. N.; Gulnik, S.; Liu, B.; Topol, I. A.; Kiso, Y.; Mimoto, T.; Mitsuya, H.; Erickson, J. W. Structure 1995, 3, 581-590.
4. Dyson, H. J.; Merutka, G.; Waltho, J. P.; Lerner R. A.; Wright, P. E. J. Mol Biol. 1992, 226, 795.
5. Dyson, H. J.; Sayre, J. R.; Merutka, G.; Shin, H.-C.; Lerner R. A.; Wright, P. E.; J. Mol Biol. 1992, 226, 819.
6. Ohno, Y.; Kiso, Y.; Kobayashi, Y. Bioorg. Med. Chem. 1996, 4, 1565.
7. Murcko, M. A.; Govinda Rao, B.; Gomperts, R. J. Comput. Chem. 1997, 18, 1151.
8. Head, M. S.; Given, J. A.; Gilson, M. K. J. Phys. Chem. 1997, 101, 1609.
9. Luo, R.; Head, M. S.; Moult, J.; Gilson, M. K. J. Am. Chem. Soc. 1998, 120, 6138.
10. Luo, R.; David, L.; Hung, H.; Devaney, J.; Gilson, M. K. J. Phys. Chem., in press.
11. Luo, R.; Head, M. S.; Given, J. A.; Gilson, M. K. Biophys. Chem., in press.
12. Wuthrich, K. NMR of Proteins and Nucleic Acids; J. Wiley: New York, 1986; pp 177-182.
13. Creighton, T. E. Proteins. Structures and Molecular Properties, 2nd ed.; W. H. Freeman and Co.: New York, 1993; p 5.
14. Davis, M. E.; Madura, J. D.; Luty, B. A.; McCammon, J. A.Comput. Phys. Comm. 1991, 62, 187.
15. Gilson, M. K.; Given, J. A.; Head, M. S.; Bush, B. L.; McCammon, A. Biophys. J. 1997, 72, 1047.
16. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminanathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187.
17. Clark Still, W.; Tempczyk, A.; Hawley, R. C.; Hendrickson, T. J. Am. Chem. Soc. 1990, 112, 6127.
18. Sitkoff, D.; Sharp, K. A.; Honig, B. J. Phys. Chem. 1994, 98, 1978.
19. Qiu, D.; Shenkin, P. S.; Hollinger, F. P.; Clark Still, W. J. Phys. Chem. A 1997, 16, 3005.
20. Sitkoff, D.; Sharp K. A.; Honig. B. J. Phys. Chem. 1994, 98, 1978.
21. Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J. Comput. Chem. 1990, 11, 440.
22. Sridharan, S.; Nicholls, A.; Honig, B. FASEB J. 1992, 6, A174.
23. Molecular Simulation, Inc., Waltham, MA.
24. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes in Fortran 77, 2nd ed.; Cambridge University Press: Cambridge, 1996.
25. Kabsch, W. Acta Crystallogr. 1978, A34, 827.
26. Vance, J. E.; Leblanc, D. A.; Wingfield, P.; London, R. E. J. Biol. Chem. 1997, 272, 15603.