Table V.
Hydrogen bonding interactions between Galα(1–3)Galβ OMe and the B subunit of the GS-1-B4 lectin with the complexed water
| Distancea |
||||
|---|---|---|---|---|
| MD
|
||||
| Donor atom | Acceptor atom | 2-ns run | 5-ns run | X-ray |
| Wat56 OH1 | GalβOMe O2 | 3.2 (0.3) 28 | 5.5 | |
| Wat56 OH1 | GalβOMe O3 | 3.0 (0.2) 40 | 3.5 | |
| Wat56 OH1 | Glu106 Oε1 | 2.7 (0.3) 11 | 2.8 (0.3) 70 | 4.0 |
| Wat56 OH1 | Glu106 Oε2 | 3.4 (0.5) 8 | 2.9 (0.4) 40 | 3.0 |
| Wat56 OH1 | Asn136 Oδ1 | 3.3 (0.5) 13 | 3.1 (0.2) 55 | 2.6 |
| Wat56 OH2 | Galα O2 | 3.6 (0.4) 5 | 3.0 (0.2) 100 | 2.8 |
| Wat56 OH2 | GalβOMe O2 | 3.2 (0.3) 26 | 5.5 | |
| Wat56 OH2 | GalβOMe O3 | 3.0 (0.2) 31 | 3.2 (0.2) 48 | 3.5 |
| Trp132 Nε1H1 | Wat56 O | 2.9 (0.2) 77 | 5.5 | |
| Asn134 Nδ2H2 | Wat56 O | 3.1 (0.2) 96 | 3.4 (0.1) 99 | 3.2 |
| GalβOMe O4H | Wat56 O | 3.5 (0.4) 24 | 3.0 (0.2) 98 | 3.6 |
| Asn136 Nδ2H1 | Wat56 O | 3.7 (0.2) 4 | 3.5 (0.3) 26 | 2.7 |
a
In Ångstroms, standard deviation in parentheses, and percent hydrogen bond occupancies in boldface.