Table 6 Carboxyl sites of interest. B = Buried, S = Surface. Figures marked in bold indicate predictions >2 units from the pKexp.
PDB | RESIDUE | LOCATION | AMBER | PARSE | MCCE | UHBD | PROPKA | pKexp |
|---|---|---|---|---|---|---|---|---|
1A2P20 | ASP-101 | S | 6.19 | 3.56 | 2.31 | 3.75 | 1.20 | 2.00 |
| Â | ASP-93 | S | -0.64 | -1.38 | 1.00 | 3.92 | 0.69 | 2.00 |
| Â | ASP-54 | S | 0.74 | 0.82 | 1.34 | 3.57 | 2.70 | 2.00 |
| Â | GLU-73 | B | 4.66 | 4.10 | 2.37 | 4.68 | 3.11 | 2.10 |
1A9121 | ASP-7 | S | 3.99 | 20.29 | 4.17 | 4.04 | 3.87 | 5.60 |
| Â | ASP-44 | S | 6.00 | 20.22 | 5.55 | 4.69 | 4.19 | 5.60 |
| Â | ASP-61 | S | 5.52 | 26.20 | 5.01 | 4.33 | 4.01 | 7.00 |
| Â | GLU-2 | S | 4.14 | 7.45 | 4.53 | 4.45 | 4.50 | 5.50 |
| Â | GLU-37 | S | 5.15 | -20.96 | 4.27 | 4.66 | 4.32 | 5.50 |
1BEO22 | ASP-21 | S | 6.38 | 5.52 | 3.11 | 3.75 | 1.35 | 2.50 |
| Â | ASP-30 | S | 3.56 | 3.80 | 4.38 | 4.00 | 2.64 | 2.50 |
| Â | ASP-72 | S | 3.84 | 3.95 | 3.69 | 4.34 | 3.30 | 2.60 |
1DE323 | GLU-96 | B | 9.88 | 10.41 | 3.53 | 5.70 | 4.10 | 5.10 |
| Â | GLU-115 | S | 5.19 | 5.23 | 3.81 | 4.45 | 4.50 | 4.90 |
1KXI24 | ASP-59 | S | 3.13 | 3.90 | 2.33 | 4.20 | 2.49 | 2.30 |
1LZ325 | ASP-18 | S | 3.79 | 3.94 | 6.77 | 4.05 | 3.19 | 2.70 |
| Â | ASP-48 | S | 3.57 | 3.17 | 5.15 | 3.99 | 2.51 | 2.50 |
| Â | ASP-66 | S | 0.23 | -0.31 | 12.38 | 3.07 | 1.19 | 2.00 |
| Â | ASP-87 | S | 4.06 | 3.96 | 4.89 | 3.89 | 2.17 | 2.10 |
| Â | GLU-7 | S | 3.92 | 3.44 | 4.73 | 4.36 | 3.01 | 2.70 |
| Â | GLU-35 | B | 4.92 | 5.23 | 7.80 | 4.78 | 5.40 | 6.10 |
1RNZ26 | ASP-14 | B | 9.08 | 7.86 | 3.51 | 4.89 | -0.62 | 2.00 |
| Â | GLU-2 | B | -1.52 | -1.48 | 1.44 | 5.03 | 2.66 | 2.80 |
1TRS27 | ASP-26 | B | 6.18 | 4.38 | 7.84 | 4.64 | 4.96 | 8.10 |
| Â | GLU-6 | S | 3.91 | 3.92 | 4.54 | 4.44 | 4.50 | 4.90 |
| Â | GLU-68 | S | 4.27 | 4.24 | 4.59 | 4.55 | 4.57 | 5.10 |
1TRW27 | ASP-26 | B | 8.23 | 5.24 | 8.63 | 4.83 | 5.62 | 9.90 |
| Â | GLU-68 | S | 5.07 | 5.33 | 3.55 | 4.88 | 4.34 | 4.90 |
1XNB28 | ASP-11 | S | 1.83 | 0.57 | 3.44 | 3.82 | 1.99 | 2.50 |
| Â | ASP-83 | B | 6.29 | 7.89 | 6.35 | 4.28 | 1.36 | 2.00 |
| Â | ASP-101 | B | 5.01 | 2.94 | 9.96 | 4.28 | 1.50 | 2.00 |
| Â | ASP-106 | S | 8.72 | 8.94 | 3.18 | 4.98 | 3.02 | 2.70 |
| Â | GLU-172 | B | 6.62 | 6.42 | 5.94 | 5.22 | 7.32 | 6.70 |
2OVO29 | ASP-7 | S | 4.05 | 4.01 | 6.25 | 3.72 | 2.51 | 2.50 |
| Â | ASP-27 | S | 2.08 | 2.32 | 2.77 | 3.77 | 2.39 | 2.50 |
2RN230 | ASP-10 | B | 4.01 | 3.38 | 8.47 | 3.83 | 6.99 | 6.10 |
| Â | ASP-70 | B | 4.11 | 3.55 | 3.15 | 3.50 | 4.10 | 2.60 |
| Â | ASP-102 | B | 7.33 | 6.77 | 3.00 | 3.40 | 0.13 | 2.00 |
| Â | ASP-148 | B | -1.10 | -1.31 | 0.55 | 3.79 | -0.79 | 2.00 |