Direct detection of structurally resolved dynamics in a multiconformation receptor-ligand complex

Journal of the American Chemical Society

Volumn 133, Issue 16, 2011, Pages 6422-6428

  Carroll, Mary J ^a   Gromova, Anna V ^a   Miller, Keith R ^b   Tang, Hao ^b   Wang, Xiang Simon ^a   Tripathy, Ashutosh ^c   Singleton, Scott F ^a   Collins, Edward J ^b   Lee, Andrew L ^a,b  

^a University of North Carolina   (United States)

^b UNIVERSITY OF NORTH CAROLINA SCHOOL OF MEDICINE   (United States)

^c UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AFFINITY INHIBITORS; BINDING AFFINITIES; CONFORMATIONAL DYNAMICS; CRITICAL ELEMENTS; DIHYDROFOLATE REDUCTASE; DIRECT DETECTION; DYNAMIC MOTIONS; HIGH ENERGY; HIGH RESOLUTION; LIGAND CONFORMATIONS; NANOMOLAR; NMR AND X-RAY; PROTEIN DYNAMICS; PROTEIN STRUCTURES; PROTEIN-LIGAND COMPLEXES; RECEPTOR-LIGAND COMPLEX; RELAXATION DISPERSION; SMALL MOLECULES; STRUCTURE-BASED DRUG DESIGN; TIME-SCALES;

BINDING ENERGY; COMPLEXATION; CONFORMATIONS; DYNAMICS; ESCHERICHIA COLI; LIGANDS; PROTEINS; X RAY CRYSTALLOGRAPHY;

CRYSTAL STRUCTURE;

[5 (4 CHLOROPHENYLTHIO) QUINAZOLINE 2,4 DIAMINE]; DASATINIB; DIHYDROFOLATE REDUCTASE; DIHYDROFOLATE REDUCTASE INHIBITOR; G PROTEIN COUPLED RECEPTOR; INTERSTITIAL COLLAGENASE; LIGAND; METHOTREXATE; UNCLASSIFIED DRUG;

ALPHA HELIX; ARTICLE; BINDING AFFINITY; CONFORMATION; CONTROLLED STUDY; CRYSTAL STRUCTURE; DISPERSION; DRUG DESIGN; ENZYME ACTIVE SITE; ESCHERICHIA COLI; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; NUCLEAR OVERHAUSER EFFECT; PROTEIN EXPRESSION; PROTEIN STRUCTURE; STRUCTURE ANALYSIS; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; LIGANDS; MODELS, MOLECULAR; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; PROTEIN CONFORMATION; RECEPTORS, CELL SURFACE; TETRAHYDROFOLATE DEHYDROGENASE;

EID: 79955031227     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja2005253     Document Type: Article

References (45)

1. Bursavich, M. G.; Rich, D. H. J. Med. Chem. 2002, 45, 541-558
2. Teague, S. J. Nat. Rev. Drug Discovery 2003, 2, 527-41
3. B-Rao, C.; Subramanian, J.; Sharma, S. D. Drug Discovery Today 2009, 14, 394-400
4. Mobley, D. L.; Dill, K. A. Structure 2009, 17, 489-498
5. Bruning, J. B.; Parent, A. A.; Gil, G.; Zhao, M.; Nowak, J.; Pace, M. C.; Smith, C. L.; Afonine, P. V.; Adams, P. D.; Katzenellenbogen, J. A.; Nettles, K. W. Nat. Chem. Biol. 2010, 6, 837-843
6. Frederick, K. K.; Marlow, M. S.; Valentine, K. G.; Wand, A. J. Nature 2007, 448, 325-329
7. Peng, J. W. Structure 2009, 17, 319-320
8. May, L. T.; Leach, K.; Sexton, P. M.; Christopoulos, A. Annu. Rev. Pharmacol. Toxicol. 2007, 47, 1-51
9. Lee, G. M.; Craik, C. S. Science 2009, 324, 213-215
10. Zhang, J. Nature 2010, 463, 501-506
11. Najmanovich, R.; Kuttner, J.; Sobolev, V.; Edelman, M. Proteins 2000, 39, 261-268
12. Yang, C. Y.; Wang, R.; Wang, S. J. Med. Chem. 2005, 48, 5648-5650
13. Schnell, J. R.; Dyson, H. J.; Wright, P. E. Annu. Rev. Biophys. Biomol. Struct. 2004, 33, 119-140
14. Mauldin, R. V.; Carroll, M. J.; Lee, A. L. Structure 2009, 17, 386-394
15. Zolli-Juran, M.; Cechetto, J. D.; Hartlen, R.; Daigle, D. M.; Brown, E. D. Bioorg. Med. Chem. Lett. 2003, 13, 2493-2496
16. Bystroff, C.; Oatley, S. J.; Kraut, J. Biochemistry 1990, 29, 3263-3277
17. Sawaya, M. R.; Kraut, J. Biochemistry 1997, 36, 586-603
18. Boehr, D. D.; McElheny, D.; Dyson, H. J.; Wright, P. E. Science 2006, 313, 1638-1642
19. Whitlow, M.; Howard, A. J.; Stewart, D.; Hardman, K. D.; Chan, J. H.; Baccanari, D. P.; Tansik, R. L.; Hong, J. S.; Kuyper, L. F. J. Med. Chem. 2001, 44, 2928-2932
20. Sherman, W.; Day, T.; Jacobson, M. P.; Friesner, R. A.; Farid, R. J. Med. Chem. 2006, 49, 534-553
21. Osborne, M. J.; Venkitakrishnan, R. P.; Dyson, H. J.; Wright, P. E. Protein Sci. 2003, 12, 2230-2238
22. Whitlow, M.; Howard, A. J.; Stewart, D.; Hardman, K. D.; Kuyper, L. F.; Baccanari, D. P.; Fling, M. E.; Tansik, R. L. J. Biol. Chem. 1997, 272, 30289-30298
23. Boehr, D. D.; Dyson, H. J.; Wright, P. E. Chem. Rev. 2006, 106, 3055-3079
24. Palmer, A. G., 3rd Chem. Rev. 2004, 104, 3623-3640
25. Cole, R.; Loria, J. P. Biochemistry 2002, 41, 6072-6081
26. Eisenmesser, E. Z.; Bosco, D. A.; Akke, M.; Kern, D. Science 2002, 295, 1520-1523
27. McElheny, D.; Schnell, J. R.; Lansing, J. C.; Dyson, H. J.; Wright, P. E. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 5032-5037
28. Palmer, A. G., 3rd; Kroenke, C. D.; Loria, J. P. Methods Enzymol. 2001, 339, 204-238
29. Skrynnikov, N. R.; Dahlquist, F. W.; Kay, L. E. J. Am. Chem. Soc. 2002, 124, 12352-12360
30. Mulder, F. A.; Mittermaier, A.; Hon, B.; Dahlquist, F. W.; Kay, L. E. Nat. Struct. Biol. 2001, 8, 932-935
31. Arora, K.; Brooks, C. L., III J. Am. Chem. Soc. 2009, 131, 5642-5647
32. Summerfield, R. L.; Daigle, D. M.; Mayer, S.; Mallik, D.; Hughes, D. W.; Jackson, S. G.; Sulek, M.; Organ, M. G.; Brown, E. D.; Junop, M. S. J. Med. Chem. 2006, 49, 6977-6986
33. Das, K.; Bauman, J. D.; Clark, A. D., Jr.; Frenkel, Y. V.; Lewi, P. J.; Shatkin, A. J.; Hughes, S. H.; Arnold, E. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 1466-1471
34. Watson, M.; Liu, J. W.; Ollis, D. FEBS J. 2007, 274, 2661-2671
35. Watkins, R. E.; Wisely, G. B.; Moore, L. B.; Collins, J. L.; Lambert, M. H.; Williams, S. P.; Willson, T. M.; Kliewer, S. A.; Redinbo, M. R. Science 2001, 292, 2329-2333
36. Schames, J. R.; Henchman, R. H.; Siegel, J. S.; Sotriffer, C. A.; Ni, H.; McCammon, J. A. J. Med. Chem. 2004, 47, 1879-1881
37. Hazuda, D. J. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 11233-11238
38. Kobilka, B. K.; Deupi, X. Trends Pharmacol. Sci. 2007, 28, 397-406
39. Ghanouni, P.; Gryczynski, Z.; Steenhuis, J. J.; Lee, T. W.; Farrens, D. L.; Lakowicz, J. R.; Kobilka, B. K. J. Biol. Chem. 2001, 276, 24433-24436
40. Vajpai, N.; Strauss, A.; Fendrich, G.; Cowan-Jacob, S. W.; Manley, P. W.; Grzesiek, S.; Jahnke, W. J. Biol. Chem. 2008, 283, 18292-18302
41. Moy, F. J.; Chanda, P. K.; Chen, J.; Cosmi, S.; Edris, W.; Levin, J. I.; Rush, T. S.; Wilhelm, J.; Powers, R. J. Am. Chem. Soc. 2002, 124, 12658-12659
42. Singh, J.; Gurney, M. E. Preparation of 2,4-diamioquinazolines for treatment of spinal muscular atrophy. WO 2005-US19753, 06/06/ 2005.
43. Wider, G.; Dreier, L. J. Am. Chem. Soc. 2006, 128, 2571-2576
44. Delaglio, F.; Grzesiek, S.; Vuister, G. W.; Zhu, G.; Pfeifer, J.; Bax, A. J. Biomol. NMR 1995, 6, 277-293
45. Johnson, B. A.; Blevins, R. A. J. Biomol. NMR 1994, 4, 603-614