Table 4. Decomposition of ΔG on a per-Residue Basis for All Four Complexesa,b.
| residue | TvdW | Tele | TGB | Tnp | TS | TB | TTOT |
|---|---|---|---|---|---|---|---|
| cCTB/H-Tetra BGA | |||||||
| T47 | –2.1 | –3.4 | 2.5 | –0.2 | –0.5 | –2.6 | –3.1 |
| H94 | –2.5 | –1.5 | 1.5 | –0.3 | –1.6 | –1.2 | –2.8 |
| Q3′ | –0.8 | –5.5 | 4.5 | –0.3 | –2.3 | 0.1 | –2.2 |
| P93 | –1.3 | –1.5 | 0.7 | –0.1 | –0.7 | –1.4 | –2.1 |
| A46 | –2.1 | –0.9 | 1.1 | –0.2 | –1.2 | –0.9 | –2.1 |
| G45 | –1.4 | –2.5 | 2.3 | –0.3 | –0.4 | –1.5 | –1.9 |
| El Tor/H-Tetra BGA | |||||||
| I47 | –2.2 | –3.7 | 2.2 | –0.3 | –1.9 | –2.1 | –4.0 |
| H94 | –2.9 | –2.6 | 3.1 | –0.4 | –2.0 | –0.8 | –2.8 |
| A46 | –2.1 | –0.5 | 0.7 | –0.2 | –1.3 | –0.8 | –2.1 |
| Q3′ | –0.4 | –4.8 | 3.4 | –0.2 | –2.1 | 0.1 | –2.0 |
| P93 | –1.0 | –1.4 | 0.6 | 0.0 | –0.6 | –1.2 | –1.8 |
| cCTB/A-Penta BGA | |||||||
| H94 | –3.2 | –2.6 | 2.8 | –0.5 | –2.3 | –1.1 | –3.4 |
| T47 | –1.8 | –3.7 | 2.5 | –0.2 | –0.6 | –2.6 | –3.2 |
| Q3′ | –0.8 | –5.3 | 4.1 | –0.3 | –2.4 | 0.1 | –2.3 |
| G45 | –1.5 | –2.3 | 1.8 | –0.2 | –0.4 | –1.8 | –2.2 |
| P93 | –1.3 | –1.3 | 0.7 | 0.0 | –0.7 | –1.3 | –2.0 |
| H18 | –2.6 | –2.5 | 3.5 | –0.4 | –1.9 | –0.1 | –2.0 |
| A46 | –1.9 | –0.4 | 0.8 | –0.2 | –1.0 | –0.7 | –1.7 |
| F48 | –1.4 | –0.7 | 0.7 | –0.1 | –1.1 | –0.4 | –1.5 |
| El Tor/A-Penta BGA | |||||||
| I47 | –2.1 | –3.8 | 2.2 | –0.3 | –1.9 | –2.1 | –4.0 |
| H94 | –3.9 | –3.5 | 4.4 | –0.5 | –2.7 | –0.8 | –3.5 |
| Q3′ | –0.4 | –4.7 | 3.3 | –0.2 | –2.1 | 0.1 | –2.0 |
| A46 | –2.2 | –0.2 | 0.7 | –0.2 | –1.3 | –0.5 | –1.8 |
| P93 | –1.0 | –1.2 | 0.6 | 0.0 | –0.5 | –1.2 | –1.7 |
a
Only residues with |TTOT| ≥ 1.5 kcal/mol are listed.
b
Energies are shown as contributions from the van der Waals (vdW), electrostatic (ele), polar (GB), and nonpolar solvation energy (np) of the side chain (S), backbone (B), and their sum (TOT) for CT-BGA complexes. All values are given in kcal/mol.