Table 2. In-House Homology Modelsa.
| model | template | sequence identity (%) | template PDB code | template resol. (Å) | model RMSD (Å) | pocket RMSD (Å) | docked ligand RMSD (Å) | DOPE score |
|---|---|---|---|---|---|---|---|---|
| β2 | β1 | 52.9 | 4BVN | 2.1 | 1.7 | 0.5 | 1.2 | –41 854.8 |
| β2 | A2A | 30.4 | 4EIY | 1.8 | 3.1 | 2.3 | 5.7 | –39 094.1 |
| A2A | β2 | 30.4 | 2RH1 | 2.4 | 3.6 | 3.6 | 1.8 | –38 530.9 |
a
For two GPCRs with known X-ray structures, homology models were generated using different templates. All template structures were from Homo sapiens, except β1, which was from M. gallopavo. For templates and targets, sequence identity is reported. For template structures, the crystallographic resolution is also given. In addition, RMSD values are provided for comparison of each model with the corresponding X-ray structure, residues forming the binding pocket, and docked ligands and their crystallographic binding modes (after superposition of the model and X-ray structure). DOPE scores computed by MODELLER to assess model quality are also reported.