Table 3. Average Polar and Nonpolar Interaction Energy in the Bound and Free States for 23 β-Lactamase Complexesa.
| no. | AmpC PDB ID | ΔGexp | ⟨Velec⟩bound | ⟨Velec⟩free | ⟨VvdW⟩bound | ⟨VvdW⟩free | ΔGLIE α = 1 |
|---|---|---|---|---|---|---|---|
| 1 | 1XGJ | –8.2 | –29.8 ± 4.9 | –33.4 ± 2.5 | –48 ± 5.8 | –16.8 ± 3 | –30 ± 11.2 |
| 2 | 2R9W | –7.0 | –32.3 ± 5.9 | –33.2 ± 2.7 | –58 ± 7.3 | –22.2 ± 3.1 | –35.5 ± 13.2 |
| 3 | 1XGI | –6.7 | –25.4 ± 5.3 | –26.3 ± 2.7 | –51.9 ± 5.4 | –19.3 ± 2.6 | –32.2 ± 11 |
| 4 | 2R9X | –6.7 | –31.2 ± 4.8 | –34.1 ± 2.8 | –64.4 ± 4.9 | –23 ± 3.2 | –40.5 ± 10.6 |
| 5 | 4JXS | –6.5 | –34 ± 5.9 | –31.2 ± 3.1 | –60.7 ± 5.4 | –17.8 ± 3.3 | –43.8 ± 11.7 |
| 6 | 4JXW | –6.5 | –33.6 ± 6.9 | –32.8 ± 2.9 | –54.7 ± 6 | –20.5 ± 3 | –34.4 ± 12.2 |
| 7 | 1L2S | –6.3 | –22.4 ± 2.7 | –20.1 ± 2.1 | –54.8 ± 3.4 | –18 ± 2.4 | –37.7 ± 7.5 |
| 8 | 4JXV | –6.2 | –29.1 ± 5.4 | –34.4 ± 3.1 | –63.8 ± 6.9 | –18.6 ± 3.4 | –43.4 ± 13.1 |
| 9 | 2PU2 | –6.1 | –45.1 ± 7.3 | –36.3 ± 3.2 | –50.6 ± 5.7 | –17.8 ± 3.4 | –35.7 ± 12.6 |
| 10 | 4KZ4 | –5.7 | –25.4 ± 7 | –21.6 ± 2.8 | –47.1 ± 4.1 | –15 ± 2.8 | –33.5 ± 10.5 |
| 11 | 4KZA | –5.1 | –32.5 ± 5.2 | –24.4 ± 3 | –51.1 ± 5.3 | –13.2 ± 2.7 | –40.9 ± 11.1 |
| 12 | 4KZ6 | –4.3 | –11.9 ± 2.8 | –16 ± 2.2 | –45.7 ± 4.1 | –16.4 ± 2.4 | –27.8 ± 8.3 |
| 13 | 3GRJ | –4.1 | –16.1 ± 3.9 | –21 ± 2.1 | –33.2 ± 3.5 | –10.5 ± 2.5 | –21 ± 8.2 |
| 14 | 4KZ8 | –3.8 | –9.6 ± 1.9 | –12.2 ± 1.6 | –45.4 ± 3.6 | –15.7 ± 1.9 | –28.6 ± 6.9 |
| 15 | 4KZ3 | –3.8 | –25.9 ± 4.6 | –25.3 ± 3 | –39.2 ± 5.1 | –10.3 ± 3 | –29.1 ± 10.9 |
| 16 | 3GSG | –3.7 | –14.5 ± 3 | –20.4 ± 1.9 | –43.5 ± 4.1 | –15.4 ± 2.4 | –25.9 ± 8.3 |
| 17 | 3GVB | –3.5 | –23 ± 4.4 | –18.3 ± 2.1 | –41.9 ± 4.9 | –14.2 ± 2.3 | –29.3 ± 9.4 |
| 18 | 3GR2 | –3.5 | –16.6 ± 3 | –21.7 ± 2.3 | –40.9 ± 4.7 | –14.9 ± 2.2 | –24.1 ± 8.9 |
| 19 | 4KZ7 | –3.4 | –16.6 ± 4.2 | –14.9 ± 2 | –33.8 ± 3.5 | –12.7 ± 2.3 | –21.6 ± 8 |
| 20 | 2HDU | –3.2 | –14.3 ± 3.5 | –16.7 ± 2.1 | –29.4 ± 4.4 | –11.3 ± 2.1 | –17.2 ± 8.6 |
| 21 | 3GV9 | –2.9 | –18.5 ± 4.7 | –14.9 ± 2 | –33.9 ± 3.9 | –11.8 ± 2.3 | –23.5 ± 8.8 |
| 22 | 4KZ5 | –2.7 | –15.9 ± 3.4 | –18.3 ± 2.7 | –48.1 ± 5.3 | –18.2 ± 2.7 | –29 ± 10.2 |
| 23 | 2HDR | –2.4 | –18.7 ± 3.4 | –21.5 ± 2.7 | –25.5 ± 3.8 | –6.2 ± 2.7 | –18.3 ± 8.5 |
a
Absolute binding free energy ΔGLIE was obtained at an optimal value of α = 1.