Table 1.
pKa values of binding site glutamates and aspartates. The numbers in the parentheses represent the pKa values from the other chain in the crystal structure unit cell. The program PROPKA3.1 [33] is used to compute the pKa values of the titratable residues.
| Resolution (Å) | Nucleotide | Ligand | E309 | E771 | D800 | E908 | |
|---|---|---|---|---|---|---|---|
| 1IWO | 3.1 | None | TG1 | 6.4(6.4) | 10.8(10.8) | 6.8(6.8) | 10.1(10.1) |
| 2AGV | 2.4 | None | TG1,BHQ | 9.0(9.0) | 10.9(10.9) | 8.2(8.2) | 9.7(9.8) |
| 2BY4 | 3.3 | AMPPCP | AD4 | 9.8 | 11.6 | 7.5 | 9.5 |
| 2C88 | 3.1 | AMPPCP | TG1 | 9.4 | 10.7 | 7.2 | 10.0 |
| 2C8K | 2.8 | AMPPCP | TG1 | 9.0 | 10.5 | 7.8 | 10.0 |
| 2C8L | 3.1 | None | TG1 | 9.2 | 10.7 | 7.9 | 10.0 |
| 2DQS | 2.5 | AMPPCP | TG1 | 8.6 | 9.7 | 8.2 | 10.3 |
| 2EAR | 3.1 | None | TG1 | 8.3 | 10.5 | 8.0 | 9.9 |
| 2EAT | 2.9 | None | TG1,CZA | 8.7 | 10.3 | 7.0 | 11.6 |
| 2EAU | 2.8 | None | CZA | 9.7 | 10.8 | 7.2 | 9.6 |
| 2YFY | 3.1 | None | 9TN | 9.4 | 11.4 | 7.6 | 9.6 |
| 3AR3 | 2.3 | ADP | TG1 | 9.1 | 10.9 | 7.8 | 9.8 |
| 3AR4 | 2.15 | ATP | TG1 | 9.0 | 10.9 | 8.3 | 9.9 |
| 3AR5 | 2.2 | TM1 | TG1 | 8.9 | 10.9 | 8.2 | 9.8 |
| 3AR6 | 2.2 | 12D | TG1 | 8.9 | 10.9 | 8.0 | 10.0 |
| 3AR7 | 2.15 | 128 | TG1 | 8.9 | 10.8 | 7.8 | 9.7 |
| 3FPS | 3.2 | ADP | CZA | 11.3 | 9.4 | 11.1 | 7.4 |
| 3NAL | 2.65 | None | DBK | 9.1 | 10.8 | 7.5 | 10.2 |
| 3NAM | 3.1 | None | OTK | 8.6 | 10.8 | 7.3 | 10.2 |
| 3NAN | 3.1 | None | HZ1 | 8.9 | 10.8 | 8.0 | 10.1 |
| 3W5C | 2.5 | None | None | 9.7 | 11.1 | 7.3 | 9.4 |
| 4UU0 | 2.5 | TBU,SO4 | TG1 | 9.3 | 11.2 | 7.9 | 9.7 |
| 4UU1 | 2.8 | AMPPCP | TG1 | 8.6 | 11.0 | 7.3 | 9.8 |
| 4YCL | 3.3 | None | CZA | 9.2 | 11.2 | 7.7 | 10.5 |
| 4YCM | 3.2 | None | 7BS | 9.3 | 11.4 | 7.9 | 10.0 |
| 4YCN | 3.5 | None | 7BL | 10.1 | 10.8 | 7.1 | 11.1 |
| 5XAB | 3.2 | None | TG1 | 9.1 | 11.2 | 7.9 | 10.0 |