Table II. Experimental and Computational Cysteine pKas.
| Proteina | Experimental pKab | PDBc (Res) | Calculated pKa |
|---|---|---|---|
| E. coli Trx46 | 6.7–7.547–50 | 1×0B (Cys32) | 7.6 |
| E. coli DsbA51,52 | 3.4–3.553–54 | 1DSB, 1A2L, 1A2J, 1A2M (Cys30) | 5.5–7.2 |
| E. coli DsbA H32L55 | 4.455 | 1AC1 (Cys30) | 6.6 |
| E. coli DsbA H32S55 | 4.955 | 1ACV (Cys30) | 7.7 |
| E. coli Grx156 | 4.5–<557 | 1EGR (Cys11) | 7.0 |
| E. coli Grx358 | <5.559 | 3GRX (Cys11) | 5.5 |
| Human Grx60 | 3.561 | 1JHB (Cys22) | 5.5 |
| NADH peroxidase62 | <4.563 | 1J0A (Cys42) | 6.7 |
| Human Prx VI64 | 4.6d64,65 | 1PRX (Cys47) | 4.4 |
| Human serum albumin66 | 5.066b,66c | 1N5U (Cys34) | 7.7 |
| Papain67 | 3.3–4.067b,67c | 9PAP (Cys25) | 6.3 |
| Glyceraldehyde-3-phosphate dehydrogenase68 | 5.568b | 1JOX (Cys149) | 4.2 |
a
Indicates literature reference in which the protein structure is reported.
b
Indicates literature reference in which the experimentally determined pKa is reported.
c
PDB file name for the structure on which we calculated the cysteine pKa and the identification of the cysteine for which the pKa was determined.64,65
d
As referenced by Rhee and coworkers.