Table 1.
Predicted pKa values of acidic residues in the transport sites of SERCA
| State | E309 | E771 | D800 | E908 |
|---|---|---|---|---|
| E1 (x ray)a | 5.9 ± 1.0 | 3.9 ± 0.7 | 1.4 ± 0.6 | 8.8 ± 0.2 |
| E2 (x ray)a | 8.6 ± 0.4 | 10.7 ± 0.1 | 7.5 ± 0.2 | 10.0 ± 0.3 |
| E2 (MD)a,c | 9.1 ± 0.3 | 10.1 ± 0.2 | 5.5 ± 0.1 | 10.7 ± 0.3 |
| SERCA-PLB (x ray)b | 4.9 | 9.7 | 6.2 | 8.4 |
| SERCA-PLB (MD)a,c | 5.4 ± 0.3 | 9.2 ± 0.2 | 6.1 ± 0.1 | 7.9 ± 0.2 |
a
Reported values are mean ± SE.
b
pKa values calculated using a single crystal structure.
c
Values calculated at the end of 20 ns MD simulations; n = 5.