Table 1.
Titratable amino acid calculated pKa values.—pKa values were calculated using the conformations extracted from the minima of pH 3, 5 and 7. Blue and red indicate protonated and deprotonated, respectively. Amino acids Asp126, Asp127, Asp168, and Asp172 are in bold.
| pH 3 | pH 5 | pH 71 | pH 72 | pH 3 | pH 5 | pH 71 | pH 72 | ||
|---|---|---|---|---|---|---|---|---|---|
| HIS 10 | 5.1 | 5.6 | 6.0 | 5.5 | GLU 104 | 3.3 | 3.0 | 3.3 | 3.4 |
| HIS 11 | 5.3 | 5.5 | 6.1 | 5.5 | ASP 115 | 3.9 | 4.3 | 5.3 | 4.8 |
| HIS 12 | 4.7 | 5.4 | 5.8 | 5.5 | ASP 126 | 3.5 | 4.0 | 4.6 | 4.2 |
| HIS 13 | 5.1 | 5.5 | 5.9 | 5.7 | ASP 127 | 3.6 | 4.4 | 5.0 | 5.1 |
| HIS 14 | 4.9 | 5.5 | 6.3 | 6.4 | ASP 139 | 3.6 | 4.4 | 4.9 | 4.1 |
| HIS 15 | 5.0 | 5.7 | 6.0 | 5.8 | HIS 148 | 4.9 | 5.2 | 5.4 | 5.2 |
| ASP 29 | 3.0 | 3.9 | 3.9 | 3.8 | HIS 157 | 6.6 | 6.3 | 6.9 | 7.4 |
| ASP 32 | 2.8 | 3.9 | 4.5 | 5.2 | ASP 168 | 3.7 | 3.9 | 4.6 | 4.5 |
| ASP 33 | 2.9 | 3.6 | 3.9 | 4.3 | ASP 172 | 6.1 | 5.8 | 5.6 | 4.2 |
| ASP 34 | 3.0 | 4.1 | 5.0 | 3.4 | ASP 194 | 2.0 | 2.8 | 3.1 | 3.3 |
| ASP 35 | 3.5 | 4.1 | 4.6 | 2.6 | HIS 195 | 6.3 | 6.5 | 6.8 | 7.3 |
| ASP 37 | 3.3 | 4.0 | 4.3 | 3.6 | GLU 203 | 4.3 | 5.7 | 5.9 | 6.1 |
| HIS 38 | 5.6 | 6.1 | 6.3 | 6.2 | ASP 208 | 2.8 | 3.4 | 3.5 | 3.9 |
| ASP 70 | 4.9 | 5.1 | 5.2 | 5.6 | GLU 210 | 4.6 | 5.1 | 5.1 | 5.0 |
| ASP 78 | 2.3 | 3.2 | 3.8 | 3.8 | GLU 223 | 4.3 | 4.9 | 5.3 | 5.3 |
| GLU 94 | 2.9 | 3.7 | 4.4 | 4.0 | ASP 228 | 4.4 | 5.0 | 5.3 | 4.9 |