Table 2 Barnase (BN) – Barstar (BS) interaction: thermodynamic and kinetic data and ZD scores from docking simulations without interfacial water molecules
BS | BN | log k d a | log k a | ΔG° (kcal/mol) | ΔΔG (kcal/mol) | Nsol | Best Rank | ZD-s |
|---|---|---|---|---|---|---|---|---|
wtb | wt | -5.43 | 8.57 | -19.00 | - | 47 | 1 | 53.5 |
wt | H102A | -0.89 | 8.60 | -12.90 | 6.10 | 49 | 1 | 50.3 |
Y29A | wt | -3.00 | 8.46 | -15.60 | 3.40 | 51 | 1 | 49.9 |
Y29A | H102A | -0.82 | 8.56 | -12.70 | 6.30 | 47 | 1 | 45.1 |
Y29F | wt | -5.62 | 8.48 | -19.10 | -0.10 | 47 | 1 | 51.3 |
Y29F | H102A | -1.35 | 8.59 | -13.50 | 5.50 | 48 | 1 | 47.8 |
D39A | wt | -0.05 | 8.28 | -11.30 | 7.70 | 45 | 1 | 48.0 |
D39A | H102A | 1.23 | 8.64 | -10.10 | 8.90 | 46 | 1 | 46.0 |
wt | R59A | -2.62 | 7.53 | -13.80 | 5.20 | 45 | 12 | 44.7 |
wt | K27A | -2.35 | 7.71 | -13.60 | 5.40 | 44 | 1 | 51.0 |
wt | R87A | -1.77 | 9.33 | -13.50 | 5.50 | 47 | 1 | 51.3 |
D39A | R59A | n.a. | n.a. | -7.70 | 11.30 | 38 | 32 | 40.0 |
D39A | K27A | -0.17 | 7.76 | -10.80 | 8.20 | 42 | 1 | 46.6 |
D39A | R87A | -0.52 | 8.20 | -11.90 | 7.10 | 46 | 1 | 47.7 |
D35A | wt | -2.42 | 8.28 | -14.50 | 4.50 | 48 | 1 | 48.9 |
E76A | wt | -4.68 | 8.30 | -17.70 | 1.30 | 52 | 1 | 49.7 |