Table 2. ABFEs (in Kcal Mol–1) of Trapped Water Molecules in Protein–Ligand Complexes.
proteina | water identifierb | ABFEc |
---|---|---|
BPTI | ||
5PTI | Wat:122 | –3.59 ± 0.8 |
Trypsin | ||
1AZ8 | Wat:D:638 | –2.83 ± 0.09 |
1C5T | Wat:D:325 | –1.16 ± 0.1 |
1GI1 | Wat:D: 268 | –2.40 ± 0.2 |
FXad | ||
1LPG | Wat:E:215 | –2.14 ± 0.3 |
1F0S | Wat:E:68 | –0.52 ± 0.4 |
1EZQ | Wat:E:100 | –5.67 ± 0.1 |
HIV-1e | ||
1EC0 | Wat:A:627 | –2.19 ± 0.8 |
1EBW | Wat:A:319 | –2.76 ± 0.6 |
1HPX | Wat:A: 301 | –5.67 ± 0.5 |
SDf | ||
3STD | Wat:H:36 | –1.32 ± 0.3 |
7STD | Wat:G:91 | –1.79 ± 0.5 |
4STD | Wat:G:64 | –0.09 ± 0.5 |
For each protein, the PDB ID of the complex used in this study is provided.
The water identifier refers to the ID of the trapped water in the PDB file, and is taken from Table 2 of the original study of Barillari et al.29
Uncertainities are calculated over three simulation repeats.
FXa = Factor Xa;
HIV-1 = HIV-1 Protease.
SD = Scytalone Dehydratase.