Table 2. Pairwise inter- and intramolecular hydrogen bond summary for PLN/SERCA REMD PCA clusters.
Parentheses report the average number hydrogen bonds to a charged residue of SERCA or PLN (bold font) observed over all frames assigned to the respective clusters. Hydrogen bonds were defined with a donor -acceptor distance less than 3 Å and a donor-H-acceptor angle less than 20°.
| Cluster | Average hydrogen bonds per frame | ||||||
|---|---|---|---|---|---|---|---|
| E2 | K3 | R9 | R13 | R14 | S16 | E19 | |
| 1 | R556 (0.10) K365 (0.08) R638 (0.02) |
- | E606 (0.05) | E19 (0.01) | E606 (0.01) | - | K328 (0.08) R13 (0.01) |
| 2 | R556 (0.10) K365 (0.04) |
E644 (0.02) D557 (0.02) |
D557 (0.01) | E606 (0.05) E19 (0.04) |
E606 (0.02) | - | K328 (0.38) R13 (0.04) |
| 3 | K365 (0.11) R556 (0.09) R638 (0.01) |
D399 (0.01) | E606 (0.02) | - | E606 (0.06) | - | K328 (0.15) R325 (0.04) K329 (0.03) |
| 4 | K397 (0.14) K365 (0.11) R638 (0.05) |
D399 (0.24) | D557 (0.10) E392 (0.02) E606 (0.01) |
D616 (0.06) | - | - | - |