Table 2. Fragment Interaction Energies of Water Molecules and Ligand in Each QM Systema.
| kcal mol–1 |
|||||||
|---|---|---|---|---|---|---|---|
| fragment | Ws | L | P | LP | WsL | WsP | WsLP |
| 1FTJ-GLU | |||||||
| W1 | 0.09 | 1.98 | –57.13 | –13.18 | 2.10 | 12.26 | –3.65 |
| W2 | –1.90 | –3.22 | 3.56 | –34.21 | –7.04 | –0.67 | –29.05 |
| W3 | 0.42 | 4.43 | –61.78 | –29.15 | 4.65 | –52.58 | –23.18 |
| W4 | 0.11 | 5.27 | –83.72 | –22.52 | 5.34 | –38.83 | –21.79 |
| W5 | –0.12 | –9.43 | –52.17 | –15.27 | –8.62 | 5.14 | –14.87 |
| WG | –4.00 | –13.28 | –45.08 | –3.10 | –19.37 | –15.19 | –7.87 |
| L | –380.13 | ||||||
| 1FTJ-AMPA | |||||||
| W1 | |||||||
| W2 | –0.37 | –3.79 | –24.21 | –26.85 | –3.41 | –30.48 | –30.47 |
| W3 | –0.50 | –9.42 | –6.16 | –12.72 | –8.84 | 13.35 | –18.01 |
| W4 | 0.24 | 5.65 | –47.94 | –25.44 | 5.73 | –12.32 | –24.56 |
| W5 | 0.50 | –10.33 | –61.64 | –16.48 | –9.02 | 24.28 | –14.87 |
| WG | 0.93 | –5.80 | –11.21 | –13.35 | –3.89 | –81.47 | –9.75 |
| L | –329.53 | ||||||
| 1FTM-AMPA | |||||||
| W1 | 0.41 | –1.43 | 2.09 | –4.69 | 0.03 | –20.95 | 4.21 |
| W2 | 0.27 | –2.28 | –0.27 | –37.59 | –1.36 | –24.21 | –37.21 |
| W3 | 1.69 | –13.68 | –9.27 | –18.05 | –9.74 | 10.59 | –14.65 |
| W4 | 0.07 | 4.04 | –49.34 | –20.69 | 4.69 | –26.70 | –19.55 |
| W5 | –2.17 | –3.56 | –4.90 | –5.92 | –11.23 | –12.12 | –11.76 |
| WA | 0.30 | –11.85 | 0.60 | –5.58 | –15.70 | 18.39 | –6.26 |
| L | –327.93 | ||||||
| 1FTM-GLU | |||||||
| W1 | –0.85 | 1.49 | –10.07 | –8.36 | 0.55 | –10.95 | –1.26 |
| W2 | 0.77 | –2.64 | –20.55 | –21.54 | –1.15 | –20.34 | –20.40 |
| W3 | 1.59 | –10.60 | –7.82 | –13.62 | –7.08 | –30.77 | –10.70 |
| W4 | –0.83 | 2.68 | –53.96 | –22.96 | 2.82 | –51.65 | –23.68 |
| W5 | –2.54 | –3.00 | –5.30 | –5.60 | –11.00 | –7.11 | –12.03 |
| WA | –0.05 | –11.54 | 2.11 | –3.62 | –16.21 | 4.13 | –5.59 |
| L | –304.81 | ||||||
a
Fragments are defined as follows: WX; water molecules where X is 1-5 or A or G as described in Figure 2. Ws; all other water molecules (e.g. for the W1-Ws cell for 1FTJ-Glu, Ws would mean W2, W3, W4, W5, and WG), L; ligand (AMPA or Glu), P; protein, LP; ligand and protein, WsL; water molecules and ligand, WsP; water molecules and protein, WsLP; water molecules and ligand and protein.