The predicted 3D structure of the human D2 dopamine receptor and the binding site and binding affinities for agonists and antagonists

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

Volumn 101, Issue 11, 2004, Pages 3815-3820

  Kalani, M Yashar S ^a   Vaidehi, Nagarajan ^a   Hall, Spencer E ^a   Trabanino, Rene J ^a   Freddolino, Peter L ^a   Kalani, Maziyar A ^a   Floriano, Wely B ^a   Kam, Victor Wai Tak ^a   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

2 DIPROPYLAMINO 7 HYDROXYTETRALIN; ANTIPARKINSON AGENT; APOMORPHINE; BROMOCRIPTINE; CLOZAPINE; DOMPERIDONE; DOPAMINE; DOPAMINE 2 RECEPTOR; DOPAMINE RECEPTOR; DOPAMINE RECEPTOR BLOCKING AGENT; DOPAMINE RECEPTOR STIMULATING AGENT; EMONAPRIDE; HALOPERIDOL; NEUROLEPTIC AGENT; RACLOPRIDE; SPIPERONE; SULPIRIDE;

AMINO ACID SEQUENCE; ARTICLE; BINDING AFFINITY; BINDING SITE; BIOINFORMATICS; DRUG STRUCTURE; HUMAN; MUTATION; NONHUMAN; PARKINSON DISEASE; PRIORITY JOURNAL; SCHIZOPHRENIA; SIGNAL TRANSDUCTION; STRUCTURE ANALYSIS; THREE DIMENSIONAL IMAGING;

BINDING SITES; COMPUTATIONAL BIOLOGY; DOPAMINE AGONISTS; DOPAMINE ANTAGONISTS; HUMANS; LIGANDS; PROTEIN STRUCTURE, TERTIARY; RECEPTORS, DOPAMINE;

EID: 1642410853     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.0400100101     Document Type: Article

References (45)

1. Pierce, K. L., Premont, R. T. & Lefkowitz, R. J. (2002) Nat. Rev. Mol. Cell Biol. 3, 639-650.
2. Schoneberg, T., Schulz, A. & Gudermann, T. (2002) Rev. Physiol. Biochem. Pharm. 144, 143-227.
3. Floriano, W. B., Vaidehi, N., Singer, M., Shepherd, G. & Goddard, W. A., III (2000) Proc. Natl. Acad. Sci. USA 97, 10712-10716.
4. Vaidehi, N., Floriano, W. B., Trabanino, R. J., Hall, S. E., Freddolino, P. L., Choi, E. J., Zamanakos, G. & Goddard, W. A., III (2002) Proc. Natl. Acad. Sci. USA 99, 12622-12627.
5. Trabanino, R. J., Hall, S. E., Vaidehi, N., Floriano, W. B., Kam, V. & Goddard, W. A., III (2004) Biophys. J., in press.
6. Jackson, D. M. & Westlind-Danielsson, A. (1994) Pharmacol. Ther. 64, 291-369.
7. Strange, P. G. (1996) Adv. Drug Res. 28, 313-351.
8. Mayo, S. L., Olafson, B. D. & Goddard, W. A., III (1990) J. Phys. Chem. 94, 8897-8909.
9. MacKerell, A. D., Bashford, D., Bellott, M., Dunbrack, R. L., Evanseck, J. D., Field, M. J., Fischer, S., Gao, J., Guo, H., Ha, S., et al. (1998) J. Phys. Chem. B 102, 3586-3616.
10. Ding, H. Q., Karasawa N. & Goddard, W. A., III (1992) J. Chem. Phys. 97, 4309-4315.
11. Lim, K.-T., Brunett, S., Iotov, M., McClurg, R. B., Vaidehi, N., Dasgupta, S., Taylor, S. & Goddard, W. A., III (1997) J. Comput. Chem. 18, 501-521.
12. Gasteiger, J. & Marsili, M. (1980) Tetrahedron 36, 3219-3228.
13. Rappé, A. K. & Goddard, W. A., III (1991) J. Phys. Chem. 95, 3358-3363.
14. Zamanakos, G. (2001) Ph.D. thesis (California Inst. of Technology, Pasadena).
15. Altschul, S. F., Madden, T. L., Schaffer, A. A., Zhang, J., Zhang, Z., Miller, W. & Lipman, D. J. (1997) Nucleic Acids Res. 25, 3389-3402.
16. Thompson, J. D., Higgins, D. G. & Gibson, T. J. (1994) Nucleic Acids Res. 22, 4673-4680.
17. Schertler, G. F. X., Villa, C. & Henderson, R. (1998) Eye 12, 504-510.
18. Vaidehi, N., Jain, A. & Goddard, W. A., III (1996) J. Phys. Chem. 100, 10508-10517.
19. Jain, A., Vaidehi, N. & Rodriguez, G. (1993) J. Comp. Phys. 106, 258-268.
20. Bower, M., Cohen, F. E. & Dunbrack, R. L., Jr. (1997) J. Mol. Biol. 267, 1268-1282.
21. Vriend, G. (1990) J. Mol. Graphics 8, 52-56.
22. Freddolino, P. L., Kalani, M. Y. S., Vaidehi, N., Floriano, W. B., Trabanino, R. J., Kam, V. & Goddard, W. A., III (2004) Proc. Natl. Acad. Sci. USA, in press.
23. Datta, D., Vaidehi, N., Floriano, W. B., Kim, K. S., Prasadarao, N. V. & Goddard, W. A., III (2003) Proteins Struct. Funct. Genet. 50, 213-221.
24. Datta, D., Vaidehi, N., Xu, X. & Goddard, W. A., III (2002) Proc. Natl. Acad. Sci. USA 99, 2636-2641.
25. Zhang, D., Vaidehi, N., Goddard, W. A., III, Danzer, J. F. & Debe, D. (2002) Proc. Natl. Acad. Sci. USA 99, 6579-6584.
26. Wang, P., Vaidehi, N., Tirrell, D. A. & Goddard, W. A., III (2002) J. Am. Chem. Soc. 124, 14442-14449.
27. Kekenes-Huskey, P. M., Vaidehi, N., Floriano, W. B. & Goddard, W. A., III (2003) J. Phys. Chem B 107, 11549-11557.
28. Floriano, W. B., Vaidehi, N., Zamanakos, G. & Goddard, W. A., III (2004) J. Med. Chem. 47, 56-71.
29. Ewing, T. A. & Kuntz, I. D. (1997) J Comput. Chem. 18, 1175-1189.
30. Brady, G. P., Jr., & Stouten, P. F. (2000) J. Comput. Aided Mol. Des. 14, 383-401.
31. Shi, L. & Javitch, J. (2002) Annu. Rev. Pharmacol. Toxicol. 42, 437-467.
32. Shi, L., Simpson, M. M., Ballesteros, J. A. & Javitch, J. A. (1999) Biochemistry 40, 12339-12348.
33. Fu, D., Ballesteros, J. A., Weinstein, H., Chen, J. & Javitch, J. A. (1996) Biochemistry 35, 11278-11285.
34. Javitch, J. A., Ballesteros, J. A., Weinstein, H. & Chen, J. (1998) Biochemistry 37, 998-1006.
35. Simpson, M. M., Ballesteros, J. A., Chiappa, V., Chen, J., Suehiro, M., Hartman, D. S., Godel, T., Snyder, L., Sakmar, T. P. & Javitch, J. A. (1999) Mol. Pharmacol. 56, 1116-1126.
36. Javitch, J. A., Shi, L., Simpson, M. M., Chen, J., Chiappa, V., Visiers, I., Weinstein, H. & Ballesteros, J. A. (2000) Biochemistry 39, 12190-12199.
37. Dijkstra, D., Rodenhuis, N., Vermenulen, E. S., Pugsley, T. A., Wise, L. D., & Wikstrom, H. V. (2002) J. Med. Chem. 45, 3022-3031.
38. Teeter, M. M., Froimowitz, M., Stec, B. & DuRand, C. J. (1994) J. Med. Chem. 37, 2874-2888.
39. Payne, S. L., Johansson, A. M. & Strange, P. G. (2002) J. Neurochem. 82, 1106-1117.
40. Baudry, M., Martres, M. P. & Schwartz, J. C. (1979) Naunyn-Schmiedeberg's Arch. Pharmacol. 308, 231-237.
41. Leysen, J. E., Gommeren, W. & Laduron, P. M. (1978) Biochem. Pharmacol. 27, 307-316.
42. Burt, D. R., Creese, I. & Snyder, S. H. (1976) Mol. Pharmacol. 12, 800-812.
43. Seeman, P. (1993) in Receptor Tables: Drug Dissociation Constants for Neuroreceptors and Transporters (SZ Research, Toronto).
44. Watson, S. & Arkinstall, S. (2001) The G Protein-Linked Receptor Factsbook (Academic, London), Vol. 2.
45. Seeman, P. & Tallerico, T. (1998) Mol. Psychiatry 3, 123-134.