A 3D model of the human A1 adenosine receptor. An evaluation of the binding free-energy with ligands

Drug Design and Discovery

Volumn 15, Issue 3, 1998, Pages 149-156

  Bianucci, Anna Maria ^a   Bigi, Michele U ^a   Biagi, Giuliana ^a   Giorgi, Irene ^a   Livi, Oreste ^a   Scartoni, Valerio ^a  

^a UNIVERSITY OF PISA   (Italy)

Author keywords

3D A1 adenosine receptor model; A1 adenosine receptors; G protein coupled receptors; Theoretical modeling

Indexed keywords

ADENOSINE A1 RECEPTOR; RHODOPSIN;

ARTICLE; BINDING SITE; CALCULATION; ION EXCHANGE CHROMATOGRAPHY; LIGAND BINDING; MOLECULAR MODEL; RECEPTOR BINDING; SITE DIRECTED MUTAGENESIS;

ADENOSINE; AMINO ACID SEQUENCE; CHEMISTRY, PHYSICAL; ENERGY TRANSFER; HUMANS; LIGANDS; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; PROTEIN STRUCTURE, SECONDARY; RECEPTORS, PURINERGIC P1; RHODOPSIN;

EID: 0031865121     PISSN: 10559612     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (22)

1. Libert, F., Van Sande, J., Lefort, A , Czernilofsky, A., Dumont, J. E., Vassart, G., Ensinger, H. A. and Mendia, K. D. (1992). Cloning and functional characterization of a human A1 adenosine receptor. Biochem. Biophys. Res. Commun., 187, 919-926.
2. Pierce, K. D., Furlong, T. J., Selbie, L. A. and Shine, J. (1992). Molecular Cloning and expression of an Adenosine A2b receptor from human brain. Biochem. Biophys. Res. Commun., 187, 86-93.
3. Sajjadi, F. G. and Firestein, G. S. (1993). cDNA cloning and sequence analysis of human A3 Adenosine receptor. Biochim Biophys. Acta, 1179, 105-107.
4. Furlong, T. J., Pierce, K. D., Selbie, L. A. and Shine, J. (1992) Molecular characterization of human brain adenosine A2a receptor Brain Res. Mol. Brain Res., 15, 62-66,
5. Ijzerman, A P., van Galen, P. J. M. and Jacobson, K. A. (1992) Molecular modelling of adenosine receptor. I. The ligand binding site of the AI receptor. Drug Design and Discovery, 9, 49-67.
6. Jacobson, K. A., van Galen, P. J. M and Williams, M (1992). Adenosine receptors: pharmacology, structureactivity relationships and therapeutic potential. J. Med. Chem., 35(3), 407-422
7. Dudley, M. W., Peet, N. P., Demeter, D A , Weintraub, H. J. R., Ijzerman, A. P., Nordval, G., van Galen. P. J. M. and Jacobson, K. A. (1993). Adenosine A1 Receptor and Ligand Molecular Modeling. Drug development research, 28, 237-243.
8. Chou, K. C., Carlacci, L., Maggiora, G. M , Parodi, L. A. and Shulz, M. W. (1992). An energy based approach to packing the 7-helix bundle of bacteriorodopsin Protein Sci., 1. 810-827.
9. Ring, C. S. and Cohen, F. E. (1993). Modeling Protein Structures. Construction and their Application, FASEB J., 7, 783-790.
10. Rost, B., Casadio, R. and Fariselli. P. (1996). Refining Neural Network Predictions for helical transmembrane proteins by dynamic programming. In States, D. et al. (eds.) "The fourth international conference on Intelligent Systems in Molecular Biology (ISMB)", St Louis, U.S.A., Jun, 1996, Menlo Park, CA. AAAI Press, 192-200.
11. Van Rhee, A. M , Fisher, B., Van Galen, P. J. M. and Jacobson, K. A. (1995). Modelling the P2γ Purinoceptor using Rhodopsin as template, Drug Design and Discovery, 13, 133-154.
12. Biagi, G., Giorgi, I., Livi, O., Martini, C., Scartoni, V and Tacchi, P. (1991). C(2), N(9)-Disubstituted 8-Azapurines: Structure-Activity Relationship in the Binding with the Aj Receptor. Int. J. Pur. Pyr. Res , 2, 93-96.
13. Biagi, G., Giorgi, I., Livi, O., Scartoni, V. and Tacchi, P. (1994). N(6)-Substituted 2-Phenyl-9-Benzyl-8-Azaadenines. Affinity for Adenosine A1 and A2 Receptors. A Comparison with 2-n -Butyl Analogous Derivatives. V. II Farmaco, 49, 187-191.
14. Biagi, G., Giorgi, I., Livi, O., Lucacchini, A. and Scartoni, V. (1996) N(9)-Substituted 2-Phenyl-N(6)-Benzyl-8-Azaadenines: A1 Adenosine Receptor Affinity. A Comparison with the Corresponding N(6) Substituted 2-Phenyl-N(9)-Benzyl-8-Azaadenines. Il Farmaco, 51, 395-399.
15. Olah, M. E., Ren, H., Ostrowski. J., Jacobson, K. A. and Stiles, G. L. (1992). Cloning, Expression and Characterization of the Unique bovine A1 Adenosine Receptor, J Biol. Chem., 267(25), 10764-10770.
16. Barbhaiya, H., McClain, R., Ijzerman, A. and Rivkees, S. A. (1996). Site Directed Mutagenesys of the Human A1 Adenosine Receptor: Influences of Acidis and Hydroxy Residues in the First Four Transmembrane Domain on Ligand binding. Mol. Pharmacol., 50, 1635-1642.
17. Townsend-Nicholson, A. and Schofield, P. R. (1994). A Threonine Residue in the Seventh Transmembrane Domain of the Human A1 Adenosine Receptor Mediates Specific Agonist Binding. J. Biol. Chem., 269, 2373-2376.
18. 3H]NECA in Rat Striatal Membranes, Mol. Pharmacol., 29, 331-346.
19. 1 Adenosine Receptor. VII. Il Farmaco, 50, 659-667.
20. Müller, C. E., Geis, U., Gramber, B., Laurner, W. and Ejer, K. (1996). Chiral Pyrrolo[2,3-d]pyrimidine and Pyrimido[4,5-d]indole Derivatives. Structure-Activity Relationships of Potent, Highly Stereoselective Al-Adenosine Receptor Antagonists. J. Med. Chem , 39, 2482-2491.
21. Aqvist, J., Medina, C. and Samuelsson, J.-E. (1994). A New Method for Predicting Binding Affinity in Computer-Aided Drug Design, Prot. Eng., 7, 385-391.
22. Aqvist, J. and Mowbray, S. L. (1995). Sugar Recognition by a Glucose-Galactose Receptor. Evaluation of Binding Enersetics from Molecular Dynamics Simulations, J. Biol. Chem., 270(17), 9978-81.