Table 2. Values of K* scores and partition functions (PF) for different systems calculated by OSPREY.
| System | Bound state PF (qPL) | Unbound state receptor PF (qP) | Unbound state ligand PF (qL) | K* score |
|---|---|---|---|---|
| R27:t-NADPH:DHFR(WT) | 191.15 | 146.05 | 0.30 | 44.79 |
| S27:t-NADPH:DHFR(WT) | 182.38 | 146.05 | 0.30 | 36.02 |
| R27:β-NADPH:DHFR(WT) | 180.78 | 145.96 | 0.30 | 34.53 |
| S27:β-NADPH:DHFR(WT) | 190.59 | 145.96 | 0.30 | 44.32 |
| R27:t-NADPH:DHFR(F98Y) | 183.55 | 144.05 | 0.30 | 39.19 |
| S27:t-NADPH:DHFR(F98Y) | 178.82 | 144.05 | 0.30 | 34.27 |
| R27:β-NADPH:DHFR(F98Y) | 174.80 | 142.29 | 0.30 | 32.22 |
| S27:β-NADPH:DHFR(F98Y) | 186.30 | 142.29 | 0.30 | 43.71 |
All PF and K* scores in this table are log10 values.