Table 1. Binding free energies and individual energy terms for HER2 and 4665 (bold) or its single mutant peptide complexes calculated by MM/GBSA (kcal/mol).
| ΔEele | ΔEvdw | ΔGSA | ΔGGB | ΔGtot* | |
|---|---|---|---|---|---|
| HER2/4665 | -2.80±3.00 | -48.76±6.46 | -8.54±0.85 | 11.56±2.97 | -48.53±6.56 |
| HER2/58F | -33.92±5.43 | -61.32±5.64 | -10.32±0.71 | 40.00±5.05 | -65.55±5.95 |
| HER2/55P | -12.73±2.62 | -63.80±5.02 | -8.65±0.36 | 20.74±2.47 | -64.44±4.95 |
| HER2/51Y | -21.91±13.75 | -60.13±9.27 | -10.39±1.48 | 31.15±13.62 | -61.28±10.21 |
| HER2/63Y | -2.62±7.34 | -56.91±5.75 | -9.91±0.79 | 9.74±6.67 | -59.71±5.83 |
| HER2/56M | -20.93±3.64 | -57.53±4.35 | -8.76±0.37 | 27.64±3.18 | -59.58±4.31 |
| HER2/63Q | 3.57±4.23 | -58.22±3.77 | -8.57±0.36 | 3.83±4.00 | -59.38±3.71 |
| HER2/55M | -16.26±4.63 | -57.40±4.92 | -9.26±0.93 | 24.20±4.56 | -58.72±4.77 |
| HER2/64R | -55.95±5.13 | -52.20±3.80 | -8.03±0.38 | 59.76±4.73 | -56.41±3.39 |
| HER2/63A | -7.99±6.00 | -54.06±5.57 | -9.84±0.63 | 15.94±5.56 | -55.95±5.22 |
| HER2/59R | -57.39±4.30 | -49.62±3.74 | -8.08±0.45 | 60.92±4.19 | -54.17±3.53 |
| HER2/60W | -24.36±3.71 | -50.18±4.32 | -8.72±0.39 | 29.31±3.40 | -53.95±4.03 |
| HER2/62F | -24.79±8.48 | -50.67±4.28 | -8.13±0.63 | 29.68±7.73 | -53.91±4.75 |
| HER2/57A | -17.53±7.06 | -50.83±7.18 | -7.97±0.71 | 23.14±6.83 | -53.18±7.83 |
| HER2/55V | -14.15±9.94 | -51.83±4.97 | -8.19±0.76 | 21.13±9.66 | -53.04±5.16 |
| HER2/63W | -9.48±6.67 | -50.27±5.80 | -9.29±0.75 | 16.41±5.72 | -52.63±5.68 |
| HER2/58H | -17.03±4.45 | -49.35±3.81 | -7.91±0.36 | 22.31±3.94 | -51.97±3.66 |
| HER2/51H | -30.37±5.42 | -47.35±3.89 | -7.51±0.46 | 34.67±4.97 | -50.56±4.04 |
| HER2/63V | 21.02±4.59 | -51.23±5.14 | -8.19±0.83 | -11.28±4.21 | -49.69±5.07 |
| HER2/55A | -18.54±5.55 | -46.71±2.99 | -7.15±0.31 | 23.15±5.20 | -49.24±2.85 |
| HER2/56Y | -25.10±7.67 | -45.58±3.57 | -7.68±0.42 | 29.37±6.81 | -49.00±3.67 |
| HER2/57V | -11.49±6.49 | -47.61±4.21 | -7.65±0.78 | 17.78±6.26 | -48.98±4.23 |
| HER2/64Q | -4.94±3.74 | -48.29±3.94 | -7.04±0.40 | 11.66±3.51 | -48.61±4.00 |
| HER2/59M | -4.15±3.63 | -47.45±5.88 | -7.99±1.24 | 11.08±3.74 | -48.51±5.58 |
| HER2/50A | -38.99±8.54 | -44.73±4.23 | -7.44±0.57 | 42.83±8.20 | -48.33±4.16 |
| HER2/59Y | -18.24±4.71 | -45.82±5.35 | -7.29±0.51 | 24.18±4.36 | -47.17±5.23 |
| HER2/59L | -9.73±4.77 | -43.83±4.52 | -7.03±0.55 | 15.38±4.45 | -45.20±4.44 |
| HER2/62W | -12.61±3.38 | -43.32±3.64 | -7.16±0.45 | 18.79±3.36 | -44.30±3.66 |
| HER2/56F | -14.20±5.13 | -43.20±6.33 | -7.09±0.97 | 20.38±5.27 | -44.12±6.75 |
| HER2/64N | -9.10±3.10 | -43.02±5.14 | -6.98±0.68 | 15.24±2.97 | -43.85±5.27 |
| HER2/50R | -66.97±7.45 | -39.17±4.30 | -6.70±0.51 | 69.05±6.87 | -43.79±4.49 |
| HER2/56V | -11.03±4.32 | -42.22±4.48 | -7.48±0.67 | 17.26±4.07 | -43.47±4.33 |
| HER2/57L | -13.70±4.91 | -40.82±4.03 | -7.03±0.46 | 19.01±4.63 | -42.55±4.00 |
| HER2/50N | -39.06±6.24 | -38.96±4.02 | -7.07±0.43 | 42.91±5.73 | -42.18±3.67 |
| HER2/63F | 12.94±5.89 | -41.82±5.14 | -7.00±0.74 | -6.17±5.70 | -42.05±4.97 |
| HER2/64K | -52.42±5.63 | -38.25±4.26 | -7.00±0.49 | 55.69±4.92 | -41.97±3.90 |
| HER2/61Q | -10.87±7.04 | -40.56±6.44 | -6.87±1.15 | 16.36±6.78 | -41.94±7.21 |
| HER2/49M | -16.86±3.05 | -40.93±3.81 | -6.67±0.49 | 22.55±2.99 | -41.90±3.90 |
| HER2/49Y | -15.26±5.61 | -39.89±3.62 | -7.07±0.59 | 20.64±5.22 | -41.58±3.57 |
| HER2/55F | -7.42±3.88 | -40.23±4.16 | -5.84±0.81 | 12.05±4.11 | -41.43±4.18 |
| HER2/50Q | -31.24±2.89 | -39.17±3.54 | -6.05±0.41 | 35.46±2.68 | -41.01±3.43 |
| HER2/57M | -18.91±4.86 | -37.70±3.65 | -5.99±0.50 | 21.99±3.72 | -40.62±2.90 |
| HER2/55W | -16.78±3.25 | -37.86±6.63 | -6.77±0.60 | 20.99±2.84 | -40.42±6.63 |
| HER2/58M | -7.33±4.32 | -39.24±5.57 | -6.48±1.02 | 13.53±4.19 | -39.52±5.66 |
| HER2/48F | -12.35±6.48 | -37.80±3.59 | -6.70±0.47 | 17.41±5.99 | -39.44±3.62 |
| HER2/58Y | -9.84±3.45 | -38.04±4.82 | -6.33±0.71 | 15.17±3.20 | -39.04±4.59 |
| HER2/50K | -52.87±4.84 | -35.59±3.71 | -5.64±0.66 | 55.91±4.54 | -38.20±4.16 |
| HER2/50E | -1.73±4.67 | -36.23±5.09 | -6.29±0.54 | 7.86±4.46 | -36.38±5.08 |
| HER2/48W | -7.59±3.38 | -35.36±7.43 | -5.62±1.23 | 12.58±3.55 | -35.99±8.18 |
| HER2/63G | 20.85±3.25 | -35.39±3.81 | -5.98±0.39 | -15.06±2.92 | -35.58±3.64 |
| HER2/58W | -8.35±4.07 | -34.16±7.03 | -5.88±1.14 | 13.26±3.90 | -35.13±7.18 |
| HER2/50G | -46.10±8.84 | -32.94±5.02 | -5.44±0.71 | 49.85±8.81 | -34.62±5.11 |
| HER2/62Y | -5.51±2.47 | -34.19±3.62 | -4.80±0.51 | 10.02±2.32 | -34.48±3.63 |
| HER2/60F | -5.23±2.95 | -33.57±3.67 | -5.48±0.49 | 9.82±2.68 | -34.45±3.53 |
| HER2/48M | -14.11±6.56 | -31.09±7.40 | -6.12±1.33 | 18.77±6.78 | -32.54±8.03 |
| HER2/59K | -24.41±1.68 | -30.60±2.14 | -4.28±0.21 | 27.09±1.73 | -32.20±2.08 |
| HER2/62M | -1.45±2.02 | -31.16±2.16 | -4.33±0.21 | 5.41±1.98 | -31.53±2.11 |
| HER2/63M | 18.31±1.67 | -31.16±2.28 | -4.28±0.30 | -13.44±1.62 | -30.58±2.20 |
| HER2/55Y | -7.11±6.88 | -27.50±12.12 | -4.55±1.48 | 10.19±7.09 | -28.97±12.80 |
| HER2/48Y | -22.24±5.13 | -25.21±5.00 | -5.20±0.78 | 24.77±4.86 | -27.86±5.05 |
Mutations are sorted with the lowest binding free energy on the top.
* means that ΔGtot does not contain -TΔS energy.