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. 2024 Dec 9;20(24):11013–11031. doi: 10.1021/acs.jctc.4c01145

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
a

For each protein, the PDB ID of the complex used in this study is provided.

b

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

c

Uncertainities are calculated over three simulation repeats.

d

FXa = Factor Xa;

e

HIV-1 = HIV-1 Protease.

f

SD = Scytalone Dehydratase.