The implication of the first agonist bound activated GPCR X-ray structure on GPCR in silico modeling

ACS Medicinal Chemistry Letters

Volumn 2, Issue 6, 2011, Pages 414-418

  Tautermann, Christofer S ^a   Pautsch, Alexander ^a  

^a BOEHRINGER INGELHEIM PHARMA GMBH AND CO KG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BETA 2 ADRENERGIC RECEPTOR; BETA 2 ADRENERGIC RECEPTOR STIMULATING AGENT; BI 167107; G PROTEIN COUPLED RECEPTOR; UNCLASSIFIED DRUG;

ALPHA HELIX; ARTICLE; BINDING SITE; COMPUTER MODEL; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; CYTOPLASM; DRUG RECEPTOR BINDING; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN STRUCTURE; STRUCTURE ANALYSIS;

EID: 79955955515     PISSN: None     EISSN: 19485875     Source Type: Journal    
DOI: 10.1021/ml100247s     Document Type: Article

References (20)

1. Palczewski, K.; Kumasaka, T.; Hori, T.; Behnke, C. A.; Motoshima, H.; Fox, B. A.; Le, T. I.; Teller, D. C.; Okada, T.; Stenkamp, R. E.; Yamamoto, M.; Miyano, M. Crystal structure of rhodopsin: A G protein-coupled receptor Science 2000, 289, 739-745 (Pubitemid 30650186)
2. Shacham, S.; Marantz, Y.; Bar-Haim, S.; Kalid, O.; Warshaviak, D.; Avisar, N.; Inbal, B.; Heifetz, A.; Fichman, M.; Topf, M.; Naor, Z.; Noiman, S.; Becker, O. M. PREDICT modeling and in-silico screening for G-protein coupled receptors Proteins 2004, 57, 51-86 (Pubitemid 39195884)
3. Rasmussen, S. G. F.; Choi, H. J.; Rosenbaum, D. M.; Kobilka, T. S.; Thian, F. S.; Edwards, P. C.; Burghammer, M.; Ratnala, V. R. P.; Sanishvili, R.; Fischetti, R. F.; Schertler, G. F. X.; Weis, W. I.; Kobilka, B. K. Crystal structure of the human beta2 adrenergic G-protein-coupled receptor Nature 2007, 450, 383-387 (Pubitemid 350126755)
4. Cherezov, V.; Rosenbaum, D. M.; Hanson, M. A.; Rasmussen, S. G. F.; Thian, F. S.; Kobilka, T. S.; Choi, H. J.; Kuhn, P.; Weis, W. I.; Kobilka, B. K.; Stevens, R. C. High-Resolution Crystal Structure of an Engineered Human 2-Adrenergic G Protein Coupled Receptor Science 2007, 318, 1258-1265 (Pubitemid 350172884)
5. Jaakola, V. P.; Griffith, M. T.; Hanson, M. A.; Cherezov, V.; Chien, E. Y. T.; Lane, J. R.; IJzerman, A. P.; Stevens, R. C. The 2.6 Angstrom Crystal Structure of a Human A2A Adenosine Receptor Bound to an Antagonist Science 2008, 322, 1211-1217
6. Michino, M.; Abola, E.; participantsGPCR, D.; Brooks, C. L.; Dixon, J. S.; Moult, J.; Stevens, R. C. Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008 Nat. Rev. Drug Discovery 2009, 8, 455-463
7. Chien, E. Y. T.; Liu, W.; Zhao, Q.; Katritch, V.; Won Han, G.; Hanson, M. A.; Shi, L.; Newman, A. H.; Javitch, J. A.; Cherezov, V.; Stevens, R. C. Structure of the Human Dopamine D3 Receptor in Complex with a D2/D3 Selective Antagonist Science 2010, 330, 1091-1095
8. Wu, B.; Chien, E. Y.; Mol, C. D.; Fenalti, G.; Liu, W.; Katritch, V.; Abagyan, R.; Brooun, A.; Wells, P.; Bi, F. C.; Hamel, D. J.; Kuhn, P.; Handel, T. M.; Cherezov, V.; Stevens, R. C. Structures of the CXCR4 Chemokine GPCR with Small-Molecule and Cyclic Peptide Antagonists Science 2010, 330, 1066-1071
9. Park, J. H.; Scheerer, P.; Hofmann, K. P.; Choe, H. W.; Ernst, O. P. Crystal structure of the ligand-free G-protein-coupled receptor opsin Nature 2008, 454, 183-187 (Pubitemid 351969893)
10. Schwartz, T. W.; Frimurer, T. M.; Holst, B.; Rosenkilde, M. M.; Elling, C. E. Molecular mechanism of 7TM receptor activation - a global toggle switch model Annu. Rev. Pharmacol. Toxicol. 2006, 46, 481-519 (Pubitemid 43271198)
11. Bhattacharya, S.; Vaidehi, N. Computational mapping of the conformational transitions in agonist selective pathways of a G-protein coupled receptor J. Am. Chem. Soc. 2010, 132, 5205-5214
12. Rasmussen, S. G. F.; Choi, H. J.; Fung, J. J.; Pardon, E.; Casarosa, P.; Chae, P. S.; DeVree, B. T.; Rosenbaum, D. M.; Thian, F. S.; Kobilka, T. S.; Schnapp, A.; Konetzki, I.; Sunahara, R. K.; Gellman, S. H.; Pautsch, A.; Steyaert, J.; Weis, W. I.; Kobilka, B. K. Structure of a nanobody-stabilized active state of the beta2 adrenoceptor Nature 2011, 469, 175-180
13. Hoenke, C.; Bouyssou, T.; Tautermann, C. S.; Rudolf, K.; Schnapp, A.; Konetzki, I. Use of 5-hydroxy-4H-benzo[1,4]oxazin-3-ones as beta(2)-adrenoceptor agonists Bioorg. Med. Chem. Lett. 2009, 19, 6640-6644
14. Warne, T.; Moukhametzianov, R.; Baker, J. G.; Nehme, R.; Edwards, P. C.; Leslie, A. G. W.; Schertler, G. F. X.; Tate, C. G. The structural basis for agonist and partial agonist action on a beta1-adrenergic receptor Nature 2011, 469, 241-244
15. Rosenbaum, D. M.; Zhang, C.; Lyons, J. A.; Holl, R.; Aragao, D.; Arlow, D. H.; Rasmussen, S. G. F.; Choi, H. J.; DeVree, B. T.; Sunahara, R. K.; Chae, P. S.; Gellman, S. H.; Dror, R. O.; Shaw, D. E.; Weis, W. I.; Caffrey, M.; Gmeiner, P.; Kobilka, B. K. Structure and function of an irreversible agonist-beta2 adrenoceptor complex Nature 2011, 469, 236-240
16. Scheerer, P.; Park, J. H.; Hildebrand, P. W.; Kim, Y. J.; Krausz, N.; Choe, H. W.; Hofmann, K. P.; Ernst, O. P. Crystal structure of opsin in its G-protein-interacting conformation Nature 2008, 455, 497-502
17. De Lean, A.; Stadel, J. M.; Lefkowitz, R. J. A ternary complex model explains the agonist-specific binding properties of the adenylate cyclase-coupled beta-adrenergic receptor J. Biol. Chem. 1980, 255, 7108-7117 (Pubitemid 11232874)
18. Ballesteros, J. A.; Weinstein, H. Integrated methods for the construction of three-dimensional models and computational probing of structure-function relations in G protein-coupled receptors Methods Neurosci. 1995, 25, 366-428
19. Xu, F.; Wu, H.; Katritch, V.; Han, G. W.; Jacobson, K. A.; Gao, Z. G.; Cherezov, V.; Stevens, R. C. Structure of an Agonist-Bound Human A2A Adenosine Receptor. Science, DOI: 10.1126/science.1202793.
20. Ivanov, A. A.; Barak, D.; Jacobson, K. A. Evaluation of homology modeling of G-protein-coupled receptors in light of the A(2A) adenosine receptor crystallographic structure J. Med. Chem. 2009, 52, 3284-3292