TABLE 1.
Comparison of pKa values of residues calculated at different protein dielectric constants
| pKa
|
||||||||
|---|---|---|---|---|---|---|---|---|
|
PD = 4
|
PD = 10
|
PD = 20
|
||||||
| Charge at pH = 7 | Residues | Model | Intrinsic | Apparent | Intrinsic | Apparent | Intrinsic | Apparent |
| −1 | Asp-12 | 4 | 7.2 | 2.4 | 5.4 | <1 | 4.7 | <1 |
| −1 | *Asp-37 | 4 | 7.2 | 6.9 | 5.3 | <1 | 4.6 | <1 |
| −1 | Asp-74 | 4 | 3.7 | <1 | 3.7 | <1 | 3.7 | <1 |
| −1 | Asp-107 | 4 | 6.4 | <1 | 5.1 | <1 | 4.6 | 1.5 |
| −1 | Asp-113 | 4 | 4.8 | 3.5 | 4.8 | 3.1 | 4.7 | 3.0 |
| −1 | Asp-121 | 4 | 2.0 | <1 | 3.3 | 1.4 | 3.6 | 2.0 |
| −1 | Asp-126 | 4 | 7.6 | <1 | 5.3 | <1 | 4.5 | <1 |
| ? | *Asp-127 | 4 | 13.2 | >14 | 7.6 | 7.2 | 5.7 | 4.9 |
| −1 | Asp-221 | 4 | 6.5 | 4.2 | 5.3 | 3.5 | 4.8 | 3.3 |
| −1 | Glu-2 | 4.4 | 6.7 | 6.1 | 5.3 | 4.8 | 4.8 | 4.2 |
| −1 | Glu-48 | 4.4 | 6.9 | <1 | 5.6 | 2.0 | 5.1 | 2.3 |
| −1 | Glu-62 | 4.4 | 8.0 | <1 | 6.0 | <1 | 5.3 | <1 |
| −1 | Glu-71 | 4.4 | 12.1 | <1 | 7.7 | <1 | 6.1 | <1 |
| −1 | Glu-181 | 4.4 | 6.8 | 5.6 | 5.4 | 4.6 | 4.9 | 4.2 |
| 0 | Tyr-32 | 9.6 | 13.2 | >14 | 11.1 | >14 | 10.3 | >14 |
| 0 | Tyr-40 | 9.6 | >14 | >14 | 13.2 | >14 | 11.6 | >14 |
| 0 | Tyr-63 | 9.6 | >14 | >14 | 13.2 | >14 | 11.2 | >14 |
| 0 | Tyr-102 | 9.6 | >14 | >14 | 12.0 | 11.5 | 10.9 | 11.0 |
| 0 | Tyr-106 | 9.6 | 13.1 | >14 | 11.5 | >14 | 10.8 | >14 |
| 0 | Tyr-124 | 9.6 | >14 | >14 | 12.8 | >14 | 11.1 | >14 |
| 0 | Tyr-302 | 9.6 | 14.0 | >14 | 11.8 | >14 | 10.9 | 13.1 |
| +1 | Lys-10 | 10.4 | 9.1 | 13.1 | 9.8 | 13.0 | 10.1 | 13.1 |
| +1 | Lys-16 | 10.4 | 10.0 | 11.6 | 10.4 | 13.6 | 10.5 | >14 |
| +1 | Lys-46 | 10.4 | 9.4 | >14 | 10.1 | >14 | 10.3 | >14 |
| +1 | Lys-80 | 10.4 | 10.2 | 13.6 | 10.6 | 12.6 | 10.6 | 12.9 |
| +1 | Lys-89 | 10.4 | 7.3 | 11.8 | 9.1 | 12.7 | 9.8 | 13.1 |
| +1 | Lys-219 | 10.4 | 8.4 | >14 | 9.6 | >14 | 10.0 | >14 |
| +1 | Lys-243 | 10.4 | 9.0 | 10.9 | 9.9 | 12.0 | 10.2 | 12.4 |
| +1 | Arg-42 | 12 | 13.7 | >14 | 13.0 | >14 | 12.7 | >14 |
| +1 | *Arg-82 | 12 | 14.0 | >14 | 13.1 | >14 | 12.8 | >14 |
| +1 | Arg-100 | 12 | 6.9 | >14 | 10.2 | >14 | 11.3 | >14 |
| +1 | Arg-132 | 12 | 12.1 | >14 | 12.3 | >14 | 12.3 | >14 |
| +1 | Arg-167 | 12 | 12.1 | >14 | 12.0 | >14 | 12.0 | >14 |
| +1 | Arg-168 | 12 | 9.6 | 10.7 | 11.0 | >14 | 11.5 | >14 |
| +1 | Arg-270 | 12 | 12.1 | >14 | 12.3 | >14 | 12.3 | >14 |
*
Indicates residues whose ionization state calculations have been dealt with independently.
Refer to Table 2 for residues Tyr-22, Tyr-310, Glu-117, Glu-296, and Asp-312.