Table 3. All Calculated Free-Energy Contributions of Restrained Standard-State Binding (ΔGbind⊖,res), of the Applied ENs in the Unbound State (ΔGen,1,ΔGen,2u) and the ENs and the Specific Intermolecular Cα–Cα Distance Restraints in the Bound State (ΔGen,dr) to the Calculated Unrestrained Standard-State Binding Free Energy ΔGbind⊖a.
| simulation
system |
|||||||
|---|---|---|---|---|---|---|---|
| restraint setup | free-energy term | RS/wt | ZS/wt | ZL/wt | RS/P692A | ZS/P692A | ZL/P692A |
| HR | ΔGbind⊖,res | –36.2 ± 1.1 | –32.6 ± 2.8 | –35.5 ± 2.1 | –33.2 ± 0.6 | –31.6 ± 1.8 | –33.9 ± 1.9 |
| HR | ΔGen,drb | –180.7 ± 1.5 | –180.7 ± 1.5 | –180.7 ± 1.5 | n/a | n/a | n/a |
| ΔGen,1u | –76.5 ± 1.0 | –76.5 ± 1.0 | –76.5 ± 1.0 | n/a | n/a | n/a | |
| ΔGen,2u | –115.4 ± 0.5 | –115.4 ± 0.5 | –115.4 ± 0.5 | –115.4 ± 0.5 | –115.4 ± 0.5 | –115.4 ± 0.5 | |
| ΔGbind⊖ | –25.0 ± 2.2 | –21.4 ± 3.4 | –24.3 ± 2.8 | n/a | n/a | n/a | |
| SCR | ΔGen,drb | –186.1 ± 2.0 | –186.1 ± 2.0 | –186.1 ± 2.0 | –203.8 ± 0.7 | –203.8 ± 0.7 | –203.8 ± 0.7 |
| ΔGen,1u | –78.0 ± 0.7 | –78.0 ± 0.7 | –78.0 ± 0.7 | –97.0 ± 2.1b | –97.0 ± 2.1b | –97.0 ± 2.1b | |
| ΔGen,2u | –118.2 ± 0.5 | –118.2 ± 0.5 | –118.2 ± 0.5 | –118.2 ± 0.5 | –118.2 ± 0.5 | –118.2 ± 0.5 | |
| ΔGbind⊖ | –26.1 ± 2.4 | –22.5 ± 3.5 | –25.4 ± 3.0 | –21.8 ± 2.3 | –20.2 ± 2.9 | –22.5 ± 3.0 | |
| experiment | ΔGbind⊖ | –25.1,(27)–28(47) | –20.4,(27)–21(47) | ||||
a
Experimentally determined standard-state binding free energies are given for comparison from two different references. All free-energy values have units [kJ·mol–1].
b
Total simulation time of 100 ns instead of the 50 ns considered by default.