Table 1.
The various MM/PBSA terms (cf. Equation 5) for the binding of seven biotin analogues to avidin (kJ/mol).
| Term | Btn1 | Btn2 | Btn3 | Btn4 | Btn5 | Btn6 | Btn7 | SD1 | SD7 |
|---|---|---|---|---|---|---|---|---|---|
| Eel | –1224 | –1295 | –1287 | –174 | –83 | –50 | –109 | 46 | 21 |
| EvdW | –148 | –149 | –132 | –200 | –128 | –128 | –49 | 16 | 11 |
| Gpol | 1224 | 1321 | 1259 | 266 | 146 | 123 | 124 | 30 | 13 |
| Gnp | –17 | –17 | –17 | –21 | –16 | –16 | –11 | 0 | 0 |
| TS | –81 | –96 | –70 | –82 | –67 | –66 | –28 | 46 | 57 |
| Eel + Gpol | 0 | 26 | –27 | 92 | 63 | 72 | 15 | 22 | 20 |
| ΔGbind | –187 | –145 | –222 | –114 | –49 | –34 | –53 | 47 | 62 |
The two last columns (SD1 and SD7) show the standard deviation of the various terms for Btn1 and Btn7. Ligands Btn1–Btn3 have a net charge of –1, whereas the other four ligands are neutral.
Adapted with permission from [29] (the 03oh/03 calculation with PB solvation). Copyright (2006) American Chemical Society.