Table 2.
Ligand | Distance average (Å) from MD | Distance (Å) from X-ray |
|||||||
---|---|---|---|---|---|---|---|---|---|
Chain ID | Ae | Be | Ce | De | Ae | Be | Ce | De | |
ATPOa | A | 11 | 10.5 | 12.5 | 12.5 | ||||
(S)-glutamateb | A | 8.4 | 9 | 3 | 6.7 | 7.3 | 8.5 | 3 | 6.6 |
B | 8.5 | 9 | 3.1 | 6.6 | 7.2 | 8.7 | 2.9 | 6.6 | |
Domoatec | A | 9.5 | 9.3 | 3.9 | 6.8 | 6.9 | 9 | 6.7 | 9.2 |
B | 9.6 | 9.8 | 3.6 | 7.5 | 6.9 | 9 | 6.7 | 9.2 | |
MSVIII-19d | A | 9.1 | 9.1 | 3 | 6.7 | 7.6 | 8.9 | 3.3 | 6.6 |
B | 8.4 | 9 | 3 | 6.7 | 7.5 | 8.7 | 2.9 | 6.6 | |
apo | A | 7.7 | 9.6 | 3.3 | 7.1 | ||||
B | 7.5 | 8.5 | 3.2 | 7 | |||||
neoDH | A | 8.6 | 8.8 | 3.6 | 6.9 | ||||
B | 8.2 | 8.9 | 3.2 | 6.7 | |||||
8-deoxy-neoDH | A | 8 | 9.1 | 3 | 6.6 | ||||
B | 8 | 8.8 | 3.4 | 6.7 | |||||
8-epi-neoDH | A | 9.7 | 8.9 | 3 | 6.7 | ||||
B | 8.5 | 9.1 | 3.1 | 7 | |||||
9-F-8-epi-neoDH | A | 9.3 | 8.9 | 3 | 6.6 | ||||
B | 8.2 | 8.9 | 3.1 | 6.7 | |||||
9-deoxy-neoDH #1 | A | 8.5 | 8.7 | 4.2 | 7 | ||||
B | 8.5 | 9.3 | 4.7 | 7 | |||||
9-deoxy-neoDH #2 | A | 8.6 | 8.9 | 3 | 6.6 | ||||
B | 8.3 | 8.9 | 4.1 | 6.9 | |||||
9-epi-neoDH | A | 8.3 | 8.8 | 3.2 | 6.7 | ||||
B | 9.5 | 9.1 | 3 | 6.7 | |||||
8,9-epi-neoDH | A | 9.3 | 9 | 3.1 | 6.9 | ||||
B | 8.7 | 9.2 | 3.4 | 7 | |||||
4-epi-neoDH | A | 9 | 8.8 | 3.1 | 6.8 | ||||
B | 8 | 8.8 | 3.1 | 6.8 | |||||
2,4-epi-neoDH | A | 9.6 | 8.7 | 5.9 | 7.5 | ||||
B | 8.8 | 8.8 | 6.7 | 8.7 | |||||
DNQX | A | 8.8 | 9.5 | 5.3 | 7.2 | ||||
B | 11.8 | 11.2 | 9.2 | 11.2 | |||||
LY466195 | A | 12 | 10.5 | 7.4 | 8.7 | ||||
B | 10 | 9.2 | 5.5 | 6.6 |
1VSO (Hald et al., 2007).
1YCJ (Naur et al., 2005).
2PBW (Hald et al., 2007).
GPB (Frydenvang et al., 2009).
A: Ser721Cα-Glu441Cα, B: Glu738Cα-Pro516O, C: Asp687N-Gly490O, D: Ser689Cα-Thr518Cα.