Table 2: Comparison of osprey predictions to experimental results for mutations in four protein systems.
Allowed mutations for each system are listed along with their corresponding rankings from experimental measurements62–66 vs. computational predictions by K* from osprey 3.0. The mutations highlighted in blue are shown in detail in Figure 9. A Spearman’s ρ value is calculated for each system and shown here. The “Across All” value is calculated by ranking each system individually and then calculating the Spearman’s ρ across all of the designs.
| Mutation(s) | Experimental Ranking |
Computational Ranking |
|
|---|---|---|---|
| Barnase:Barstar, PDB ID: 1X1U | D39A | 1 | 1 |
| H102A | 2 | 3 | |
| R87A | 3 | 5 | |
| K27A | 4 | 8 | |
| R59A | 5 | 2 | |
| D35A | 6 | 4 | |
| Y29A | 7 | 7 | |
| E73A | 8 | 12 | |
| E76A | 9 | 6 | |
| W35F | 10 | 11 | |
| E60A | 11 | 10 | |
| Y29F | 12 | 9 | |
| ρ = 0.755 | |||
| IL-2:IL-2Rα, PDB ID: 2B5I | K38E, S39D | 1.5 | 1 |
| R35T, R36S | 1.5 | 2 | |
| R35K, R36K | 3 | 4 | |
| E1K, D4K | 4 | 7 | |
| E29R | 5 | 5 | |
| L2A | 6 | 16 | |
| D4K | 7.5 | 9 | |
| S39A, S41A | 7.5 | 12 | |
| E1K | 9 | 11 | |
| H120A | 10 | 10 | |
| E29A | 11 | 6 | |
| L42S, Y43L | 12 | 3 | |
| E1Q | 13 | 14 | |
| N27A | 14 | 15 | |
| K38T | 15 | 8 | |
| D4N | 16 | 13 | |
| ρ = 0.554 | |||
| Cytc:Cytc peroxidase,PDB ID: 2PCB |
E290N | 1 | 2 |
| D34N | 2 | 4 | |
| A193F | 3 | 1 | |
| E35Q | 4 | 3 | |
| E32Q | 5 | 5 | |
| ρ = 0.500 | |||
| IFNα2:ifnar2, PDB ID: 3S9D | R33Q | 1 | 1 |
| R33A | 2 | 2 | |
| R33K | 3 | 5 | |
| L30A | 4 | 6 | |
| R149A | 5 | 4 | |
| L30V | 6 | 9 | |
| A148A | 7 | 10 | |
| A145G | 8 | 14 | |
| A145M | 9 | 3 | |
| L15A | 10 | 13 | |
| L153A | 11 | 12 | |
| L26A | 12 | 7 | |
| S152A | 13 | 16 | |
| F27A | 14 | 8 | |
| S25A | 15 | 18 | |
| D35A | 16 | 17 | |
| R22A | 17 | 11 | |
| M16A | 18 | 15 | |
| N156A | 19 | 19 | |
| ρ = 0.795 | |||
| Across All | ρ = 0.762 | ||