Table 2.
A decomposition of the binding energy components obtained from MM-PBSA.
| Ligand | Van der Waal Energy (kJ/mol) | Electrostatic Energy (kJ/mol) | Polar Solvation Energy (kJ/mol) | Solvent Accessible Surface Area (SASA) Energy (kJ/mol) |
Binding Energy (kJ/mol) |
|---|---|---|---|---|---|
| RUBi001 | −147 ± 10 | −73 ± 8 | 114 ± 7 | −13 ± 1 | −120 ± 9 |
| RUBi002 | −158 ± 11 | −55 ± 17 | 167 ± 25 | −20 ± 1 | −66 ± 18 |
| RUBi003 | −120 ± 10 | −45 ± 16 | 89 ± 15 | −12 ± 1 | −89 ± 10 |
| RUBi004 | −89 ± 9 | −2 ± 20 | 40 ± 29 | −12 ± 1 | −63 ± 14 |
| RUBi005 | −177 ± 13 | −22 ± 11 | 106 ± 13 | −19 ± 1 | −112 ± 15 |
| RUBi006 | −130 ± 9 | −3 ± 7 | 73 ± 7 | −15 ± 1 | −74 ± 9 |
| RUBi007 | −125 ± 8 | −45 ± 7 | 97 ± 10 | −15 ± 1 | −88 ± 10 |
| RUBi008 | −134 ± 8 | −46 ± 11 | 111 ± 15 | −16 ± 1 | −85 ± 11 |
| RUBi009 | −144 ± 19 | 2 ± 20 | 94 ± 13 | −18 ± 2 | −66 ± 22 |
| RUBi010 | −144 ± 11 | −138 ± 32 | 231 ± 48 | −16 ± 1 | −68 ± 23 |
| RUBi011 | −159 ± 10 | −22 ± 13 | 106 ± 16 | −17 ± 1 | −92 ± 12 |
| RUBi012 | −116 ± 12 | 41 ± 9 | 103 ± 21 | −13 ± 1 | 15 ± 13 |
| RUBi013 | −140 ± 11 | −49 ± 28 | 142 ± 31 | −16 ± 1 | −62 ± 13 |
| RUBi014 | −99 ± 17 | −17 ± 20 | 71 ± 28 | −11 ± 2 | −56 ± 12 |
| RUBi015 | −106 ± 11 | −29 ± 11 | 76 ± 17 | −13 ± 1 | −72 ± 12 |
| RUBi016 | −87 ± 9 | 21 ± 8 | 54 ± 11 | −11 ± 1 | −23 ± 10 |
| RUBi017 | −130 ± 12 | −33 ± 14 | 92 ± 19 | −15 ± 1 | −86 ± 12 |
| RUBi018 | −132 ± 12 | −15 ± 9 | 75 ± 11 | −16 ± 1 | −88 ± 12 |