Table 7.
Coverage of GPCRs in terms of the number of reported allosteric ligands (ASD database), experimental structures containing allosteric ligands (GPCRDB), as well as the overlap between the respective ligand sets, quantified according to various criteria
| Receptor | Structuresa | Allo. ligands (Xray)b | Allo. ligands (ASD)c | Allo. ligands (ASD) similar to X-ray ligandsd | Allo. ligands (ASD) similar to X-ray ligands of other GPCRse | Allo. ligands (ASD) of other GPCRs similar to X-ray ligandsf | Allo. ligands active at other GPCRs (ASD) |
|---|---|---|---|---|---|---|---|
| All (21/419) | 223 | 36 (1) | 14158 (145) | ||||
|
| |||||||
| Class A (14/299) | 150 | 22 (1) | 2447 (78) | ||||
|
| |||||||
| Aminergic (2/37) | 45 | 5 | 292 (23) | ||||
| M2 | 11 | 2 | 269 (11) | 4 | 0 | 62 | 75 |
| β2 | 34 | 3 | 23 (12) | 2 | 0 | 4 | 1 |
|
| |||||||
| Peptide (2/77) | 6 | 4 | 4 | ||||
| C5a1 | 3 | 2 | 3 | 0 | 0 | 3 | 1 |
| PAR2 | 3 | 2 | 1 | 0 | 0 | 0 | 0 |
|
| |||||||
| Protein (5/29) | 28 | 6 (1) | 92 (54) | ||||
| CCR2 | 3 | 1 | 1 | 0 | 0 | 0 | 0 |
| CCR5 | 13 | 1 | 34 | 0 | 1 | 13 | 2 |
| CCR7 | 1 | 1 | 0 | 0 | 0 | 0 | 0 |
| CCR9 | 1 | 1 | 1 | 0 | 0 | 0 | 0 |
| CXCR4 | 10 | 2 (1) | 56 (54) | 0 | 0 | 0 | 2 |
|
| |||||||
| Lipid (2/37) | 15 | 4 | 1961 (1) | ||||
| CB1 | 11 | 1 | 1944 (1) | 57 | 1 | 32 | 6 |
| FFA1 | 4 | 3 | 17 | 1 | 0 | 37 | 0 |
|
| |||||||
| Nucleotide (2/12) | 52 | 2 | 98 | ||||
| A2A | 49 | 1 | 42 | 0 | 0 | 2 | 3 |
| P2Y1 | 3 | 1 | 56 | 8 | 0 | 1 | 1 |
|
| |||||||
| Orphan (1/81) | 4 | 1 | 0 | ||||
| GPR52 | 4 | 1 | 0 | 0 | 0 | 0 | 0 |
|
| |||||||
| Class B (3/21) | 36 | 5 | 937 (67) | ||||
| CRF1 | 6 | 1 | 68 (63) | 1 | 0 | 0 | 0 |
| GLP-1R | 19 | 3 | 435 (4) | 101 | 3 | 156 | 136 |
| GCGR | 11 | 1 | 434 | 48 | 159 | 0 | 135 |
|
| |||||||
| Class C (3/23) | 26 | 8 | 10638 | ||||
| GABAB | 13 | 2 | 1284 | 3 | 2 | 0 | 2 |
| mGluR1 | 2 | 1 | 765 | 16 | 1 | 29 | 109 |
| mGluR5 | 11 | 5 | 8589 | 33 | 22 | 30 | 166 |
|
| |||||||
| Class F (1/11) | 11 | 1 | 136 | ||||
| Smoothened | 11 | 1 | 136 | 0 | 0 | 26 | 0 |
X-ray, electron microscopy and NMR structures according to GPCRDB and ASD.
Unique allosteric ligands appearing in at least one structure. Peptide ligands (MW > 800 Da) are indicated in brackets.
Unique allosteric ligands in ASD. Peptide ligands (MW > 800 Da) are indicated in brackets.
ASD ligands that are similar (≥ 0.4 ECFP4 or ≥ 0.8 MACCS Tanimoto similarity) to at least one of the X-ray ligands of the same receptor.
ASD ligands of the specific receptor that are similar (≥ 0.4 ECFP4 or ≥ 0.8 MACCS Tanimoto similarity) to at least one of the X-ray ligands of other receptors.
ASD ligands of other GPCRs that are similar (≥ 0.4 ECFP4 or ≥ 0.8 MACCS Tanimoto similarity) to at least one of the X-ray ligands of the specific receptor.\