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By Sheri S Tepper

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Do show a lower affinity for the receptor as compared to the selected compounds of Katritch et al. In both cases, functional assays revealed only antagonists for the A2A AR were discovered. , 2009). This may be a combination of two factors. First of all, it may be that in the compound collections antagonists rather than agonists are overrepresented. Second, all the receptor structures to date were cocrystallized with an antagonist or an inverse agonist. , 2009). In agreement with this, Carlsson et al.

Stuart, A. , & Sali, A. (2000). Comparative protein structure modeling of genes and genomes. Annual Review of Biophysics and Biomolecular Structure, 29, 291–325. 38 Lane et al. , Brooks, C. , Dixon, J. , & Stevens, R. C. (2009). Community-wide assessment of GPCR structure modelling and ligand docking: GPCRDock 2008. Nature Reviews. Drug Discovery, 8(6), 455–463. Mobarec, J. , & Filizola, M. (2009). Modern homology modeling of G-protein coupled receptors: Which structural template to use? Journal of Medicinal Chemistry, 52(16), 5207–5216.

2009). The authors emphasized that domain knowledge such as receptor mutation data yields useful constraints for the positioning of ZM241385 into a receptor homology model. , 1995). However, such mutational data may also be difficult to interpret. , 1995). Thus, the involvement might conceivably be through intervening amino acid residues or a conserved bound water molecule. Ivanov et al. (2009) also demonstrated that the inclusion of ordered water molecules as present in the crystal structure into the receptor model proved equally important to generate acceptable ligand poses.

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