Table 3.
Docking results using AF structural models
| Receptor | ICM EF1 | ECR EF1 | PRC |
Native ligand RMSD (Å) | ||
|---|---|---|---|---|---|---|
| A/Sa | EF | HR | ||||
| ABL1 | 24.8 | 16.0 | 21/65 | 19.5 | 0.32 | 0.66 |
| PNPH | 13.6 | 18.6 | 18/69 | 17.9 | 0.26 | 1.2 |
| ADRB2 | 6.3 | 3.4 | 1/16 | 2.5 | 0.06 | 2.03 |
| IGF1R | 9.5 | 7.5 | 3/19 | 10.1 | 0.16 | 5.01 |
| CDK2 | 8.1 | 10.2 | 3/10 | 10.9 | 0.30 | 8.3 |
| COX1 | 1.9 | 1.3 | 4/74 | 2.5 | 0.05 | >10 |
| PRGR | 15.7 | 12.6 | 36/107 | 18.3 | 0.34 | 0.93 |
| ANDR | 0.8 | 0.0 | 0/169 | 0.0 | 0.00 | 6.5 |
| LFA1 | 1.5 | 2.9 | 0/14 | 0.0 | 0.00 | 7.7 |
| PTN1 | 24.1 | 29.5 | 15/40 | 21.3 | 0.38 | 1.6 |
| UROK | 17.3 | 2.5 | 1/25 | 2.5 | 0.04 | 2.01 |
| FABP4 | 0.0 | 0.0 | 0/11 | 0.0 | 0.00 | 5.2 |
| KPCB | 3.7 | 11.8 | 1/35 | 1.9 | 0.03 | 6.3 |
| HSP90 | 4.6 | 0.0 | 0/32 | 0.0 | 0.00 | 4.5 |
| ESR1 | 1.1 | 8.3 | 36/206 | 10.2 | 0.17 | 2.5 |
| DRD3 | 0.6 | 10.4 | 7/33 | 8.5 | 0.21 | 7.2 |
| KITH | 18.7 | 22.1 | 13/32 | 20.7 | 0.41 | 1.0 |
| PDE5A | 3.5 | 10.3 | 29/141 | 14.4 | 0.21 | 9.32 |
| FA7 | 9.6 | 13.1 | 5/12 | 23.2 | 0.42 | 2.33 |
| HXK4 | 4.3 | 1.1 | 0/5 | 0 | 0 | 9.64 |
| PYRD | 7.2 | 3.6 | 3/53 | 3.3 | 0.06 | 8.8 |
| Average | 8.4 | 8.8 | – | 8.9 | 0.16 | – |
EF1 is shown for ICM and ECR. The PRC consensus method is evaluated by EF and HR. The corresponding equations can be found in STAR Methods. All these metrics are dimensionless.
a
Active/Selected.