Table 2. Details of the Water Site Clusters within 1.6 Å of Lactose Obtained from the MD Simulations of Apo-Gal3C.
| water site | occupancya | maximal extent (Å)b | r(Lac) (Å)c | r(Gal3C) (Å)d | r(H2O) (Å)e |
|---|---|---|---|---|---|
| S1 | 1.0 | 0.6 | 1.0 (O3) | 3.3 (H158 CE1) | 1.6 (W1/W14) |
| S2 | 1.0 | 0.8 | 1.2 (O4) | 3.0 (H158 NE2/R144 NE1) | 0.4 (W4) |
| S3 | 1.0 | 0.6 | 0.5 (O4) | 2.5 (H158 NE2) | 0.6 (W10) |
| S4 | 1.0 | 1.7 | 0.8 (C5) | 3.4 (W181 CE2) | 0.6 (W9) |
| S5 | 0.4 | 0.6 | 0.4 (C6) | 3.5 (H158 CD2) | 0.5 (W8a) |
| S6 | 1.0 | 1.3 | 0.2 (O6) | 3.1 (N174 ND2) | 0.2 (W8b) |
| S7 | 0.7 | 1.1 | 1.0 (O6) | 3.0 (N174 ND2) | 1.4 (W8b) |
| S8 | 0.7 | 2.5 | 1.0 (O1) | 3.0 (R162 NH2) | 0.4 (W11) |
| S9 | 1.0 | 1.7 | 0.9 (O3′) | 2.1 (R162 NH2) | 1.1 (W15) |
| S10 | 0.2 | 0.5 | 0.3 (O3′) | 2.2 (R162 NH1) | 0.2 (W15) |
| S11 | 0.7 | 1.0 | 1.0 (O3′) | 2.6 (R162 NH1) | 1.0 (W15) |
| S12 | 0.9 | 0.8 | 1.6 (O2′) | 3.1 (E184 OE2) | 1.0 (W16) |
| S13 | 0.8 | 1.1 | 1.6 (O6′) | 4.1 (W181 CB) | 1.3 (W17) |
a
Occupancy is the fraction of the 10 independent simulations in which a given water site was identified.
b
Maximal extent is the maximal distance between two members in a water site.
c
r(Lac) is the shortest distance to a lactose atom, identified within parentheses.
d
r(Gal3C) is the shortest distance to a protein atom, identified within parentheses.
e
r(H2O) is the shortest distance to a water oxygen in the apo crystal structure, identified within parentheses.