Table 2.
Thermodynamic parameters for PAA/TAR complexesa
| PAA sequence | FFK 1 | FFR 2 | RFF 3 | FRF 4 | FKR 5 | FRR 6 | RRF 7 | |
|---|---|---|---|---|---|---|---|---|
| α-PAA (a) | ΔG° | −36.0 ± 1.9 | −36.1 ± 1.4 | −36.1 ± 1.4 | −35.0 ± 2.5 | −34.7 ± 3.0 | −36.0 ± 1.9 | −34.9 ± 1.2 |
| ΔH° | −54.2 ± 1.4 | −51.7 ± 0.5 | −53.5 ± 1 | −55.2 ± 1.7 | −66.4 ± 2.1 | −60.3 ± 1.8 | −54.5 ± 1.1 | |
| TΔS° | −18.2 ± 1.4 | −15.6 ± 0.6 | −17,4 ± 1 | −20.2 ± 1.7 | −31.8 ± 2.1 | −24.3 ± 0.5 | −19.6 ± 0.5 | |
| ΔCp | −2.82 ± 0.15 | −2.09 ± 0.22 | −2,01 ± 0,19 | −2.11 ± 0.21 | −2.9 ± 0.38 | −2.61 ± 0.28 | −1.98 ± 0.23 | |
| ΔG°el | −5.7 ± 2 | −2.4 ± 0.8 | −4.5 ± 1.5 | −4.6 ± 2.5 | −8.82 ± 3.1 | −4.9 ± 1.9 | −7.4 ± 1.3 | |
| ΔG°nel | −30.4 ± 0.1 | −33.7 ± 0.3 | −31.6 ± 0.2 | −30.4 ± 0.1 | −25.84 ± 0.7 | −31.1 ± 0.4 | −27.5 ± 0.2 | |
| TΔS°nel | −23.8 ± 1.4 | −17.1 ± 0.6 | −21.9 ± 1 | −24.8 ± 1.7 | −40.6 ± 2.2 | −29.2 ± 1.9 | −27 ± 1.2 | |
| ΔG°nel/ΔG° (%) | 0.84 | 0.93 | 0.88 | 0.87 | 0.75 | 0.86 | 0.79 | |
| β-PAA (b) | ΔG° | −37.8 ± 1.4 | −37.7 ± 1.2 | −37.9 ± 1.1 | −37.3 ± 1.2 | −35.1 ± 1.3 | −37.1 ± 2.8 | −37.0 ± 2.5 |
| ΔH° | −31.6 ± 1.3 | −29.3 ± 1.1 | −26.9 ± 0.8 | −30.6 ± 1.1 | −45.9 ± 0.9 | −45.0 ± 2.5 | −37.6 ± 2.5 | |
| TΔS° | 6.1 ± 0.7 | 8.4 ± 0.5 | 10.9 ± 0.8 | 6.8 ± 0.5 | −10.8 ± 0.9 | −7.9 ± 1.3 | −0.5 ± 1.1 | |
| ΔCp | −1.04 ± 0.19 | −1.35 ± 0.16 | −1.6 ± 0.1 | −1.66 ± 0.16 | −1.85 ± 0.14 | −1.99 ± 0.28 | −1.58 ± 0.14 | |
| ΔG°el | −5.5 ± 1.9 | −4.2 ± 1.5 | −3.78 ± 1.1 | −3.18 ± 1.5 | −4.4 ± 1.3 | −6.4 ± 2.6 | −7.04 ± 3.3 | |
| ΔG°nel | −32.3 ± 0.4 | −33.4 ± 0.2 | −34.1 ± 0.2 | −34.2 ± 0.3 | −30.7 ± 0.4 | −30.7 ± 0.3 | −30 ± 0.5 | |
| TΔS°nel | 0.7 ± 1.3 | 4.2 ± 1.1 | 7.2 ± 0.8 | 3.6 ± 1.1 | − 15.2 ± 0.9 | −14.3 ± 2.5 | −7.6 ± 2.3 | |
| ΔG°nel/ΔG° (%) | 0.86 | 0.89 | 0.90 | 0.92 | 0.88 | 0.83 | 0.81 | |
| C-α-PAA (c) | ΔG° | −36.6 ± 1.2 | −38.2 ± 1.7 | −36.7 ± 1.2 | −37.5 ± 2.9 | −34.4 ± 1.5 | −36.8 ± 1.4 | −36.8 ± 1.4 |
| ΔH° | −50.8 ± 1.2 | −33.3 ± 1.7 | −35.7 ± 1.1 | −36.7 ± 2.9 | −65.9 ± 1.1 | −53.6 ± 1.3 | −57.8 ± 1.3 | |
| TΔS° | −14.2 ± 0.3 | 4.9 ± 0.5 | 1.0 ± 0.6 | 0.8 ± 0.3 | −31.5 ± 1.1 | −16.8 ± 0.5 | −21.0 ± 0.5 | |
| ΔCp | −2.91 ± 0.38 | −1.54 ± 0.25 | −2.0 ± 0.4 | −2.34 ± 0.43 | −3.07 ± 0.16 | −2.79 ± 0.34 | −2.81 ± 0.28 | |
| ΔG°el | −2.7 ± 1.3 | −5.42 ± 2.4 | −2 ± 1.3 | −6.46 ± 4.1 | −6.67 ± 1.6 | −2.3 ± 1.4 | −2.2 ± 1.4 | |
| ΔG°nel | −33.9 ± 0.4 | −32.8 ± 0.6 | −34.7 ± 0.4 | −31 ± 0.3 | −27.8 ± 0.6 | −34.5 ± 0.2 | −34.6 ± 0.4 | |
| TΔS°nel | −16.9 ± 1.2 | −0.5 ± 1.8 | −1.02 ± 1.1 | −5.7 ± 2.9 | −38.2 ± 1.2 | −19.1 ± 1.3 | −23.3 ± 1.3 | |
| ΔG°nel/ΔG° (%) | 0.93 | 0.86 | 0.95 | 0.83 | 0.81 | 0.94 | 0.94 |
aΔG°, ΔH°, TΔS°, ΔG°el, ΔG°nel and TΔS°nel are expressed in kJ/mol. ΔCp is expressed in kJ/mol/K.