3. MolProbity Data Obtained for Models Generated from AFv2, AFv3, and the Hybrid Homology Modeling (HHM) Method that Used High-Confidence AFv2 Mouse ORs as Templates .
| ORs | model | MolProbity score | Cβ-Dev. [goal:0] | bad bonds [goal:<0.1%] | bad angles [goal:<0.1%] | CaBLAM out- liers [goal:<1.0%] |
|---|---|---|---|---|---|---|
| OR51E2 | Exp. | 1.82 | 0 | 0/2557 | 0/3302 | 2 (0.7%) |
| AFv2 | 1.15 | 0 | 0/2557 | 6/3478 (0.17%) | 1 (0.3%) | |
| AFv3 | 0.58 | 0 | 0/2638 | 8/3589 (0.22%) | 2 (0.66%) | |
| AF2-Hyb | 0.83 | 0 | 0/2557 | 3/3478 (0.09%) | 1 (0.3%) | |
| AF3-Hyb | 0.70 | 0 | 0/2528 | 5/3441 (0.15%) | 0 | |
| OR51E1 | AFv2 | 0.96 | 1 (0.33%) | 0/2539 | 0.23 | 0 |
| AFv3 | 0.96 | 1 (0.33%) | 0/2539 | 6/3469 (0.17%) | 2 (0.66%) | |
| AF2-Hyb | 0.99 | 0 | 0/2533 | 3/3450 (0.09%) | 1 (0.3%) | |
| OR51D1 | AFv2 | 1.42 | 1 (0.33%) | 0/2580 | 5/3514 (0.14%) | 1 (0.3%) |
| AFv3 | 1.58 | 0 | 0/2580 | 9/3514 (0.26%) | 3 (0.9%) | |
| AF2-Hyb | 0.75 | 0 | 0/2554 | 4/3480 (0.11%) | 0 | |
| OR51G2 | AFv2 | 1.57 | 1 (0.33%) | 0/2520 | 6/3423 (0.18%) | 2 (0.6%) |
| AFv3 | 1.46 | 0 | 0/2520 | 3/3423 (0.09%) | 3 (1.9%) | |
| AF2-Hyb | 0.70 | 0 | 2/2514 (0.08%) | 3/3414 (0.09%) | 1 (0.3%) |
a
It can be observed that for almost all four receptors, the HHM method has generated a better MolProbity score. The score encompasses Clashscore, Rotamer, and Ramachandran evaluations in a single score, which then, is then normalized to be on the same scale as X-ray resolution.