Table 3.
Free Energy Change Due to Mutation of Hot-Spot Residues at the Barnase–Barstar Interfacea
| PDB | type | mutation | 〈ΔGvdW〉 | 〈ΔGPBELE〉 | 〈ΔGSA〉 | 〈TΔSNM〉 | 〈ΔGmut〉 | 〈ΔGwild〉 | 〈ΔGmut〉 |
|---|---|---|---|---|---|---|---|---|---|
| 1BRS | native | Tyr29 | −86.8 ± 0.3 | 65.3 ± 0.9 | −12.1 ± 0.03 | −47.5 ± 1.1 | 13.9 ± 1.3 | 2.9 ± 1.4 | 11.0 ± 1.9 |
| Asp35 | −88.5 ± 0.3 | 66.9 ± 1.0 | −11.9 ± 0.03 | −45.8 ± 1.3 | 12.3 ± 1.5 | 9.4 ± 2.1 | |||
| Asp39 | −92.4 ± 0.3 | 90.4 ± 0.9 | −12.1 ± 0.03 | −46.5 ± 1.2 | 32.4 ± 1.4 | 29.5 ± 2.0 | |||
| 1BTA | grafted | Tyr29 | −80.4 ± 0.5 | 45.4 ± 1.0 | −11.8 ± 0.06 | −44.4 ± 1.1 | −2.5 ± 1.4 | −8.4 ± 1.6 | 5.9 ± 2.1 |
| Asp35 | −83.0 ± 0.5 | 63.3 ± 1.1 | −11.7 ± 0.05 | −43.1 ± 1.1 | 11.7 ± 1.5 | 20.1 ± 2.2 | |||
| Asp39 | −86.8 ± 0.5 | 79.5 ± 0.8 | −11.9 ± 0.06 | −45.5 ± 1.0 | 26.3 ± 1.3 | 34.7 ± 2.1 | |||
| 1AIL | grafted | Tyr60 | −58.7 ± 1.0 | 43.8 ± 0.9 | −9.6 ± 0.14 | −44.2 ± 1.2 | 19.8 ± 1.4 | 17.9 ± 1.3 | 1.9 ± 1.9 |
| Asp51 | −58.9 ± 0.9 | 48.3 ± 1.0 | −9.7 ± 0.13 | −44.2 ± 1.0 | 23.8 ± 1.3 | 5.9 ± 1.8 | |||
| Asp53 | −60.1 ± 1.0 | 65.1 ± 1.5 | −9.9 ± 0.14 | −44.0 ± 1.1 | 39.2 ± 1.4 | 21.3 ± 1.9 |
a
Units in kcal/mol; ΔGvdW, van der Waals potential energy; ΔGPBELE, electrostatic potential energy; ΔGSA, nonpolar contributions to solvation free energy; TΔSNM, the entropic contribution calculated with normal-mode analysis to the free energy of binding; ΔGmut, mutant binding free energy; ΔGwild, wild type binding free energy; ΔΔGmut, the change of mutant binding free energy as to wild type.