Table 1.
Compd ID | Technique | Buffer Conc (mM) | Ka (M−1)a | ΔG° (kcal/mol)b | Uncertainty (kcal/mol) |
---|---|---|---|---|---|
OAHc | |||||
OA-G1 | NMR | 10 | (5.00 ± 0.07) × 103 | −5.04 | 0.01 |
OA-G2 | NMR | 10 | (1.31 ± 0.04) × 103 | −4.25 | 0.01 |
OA-G3 | NMR | 10 | (5.16 ± 0.09) × 103 | −5.06 | 0.01 |
OA-G4 | ITC | 50 | (7.43 ± 0.04) × 106 | −9.37 | 0.00 |
OA-G5 | NMR | 10 | (1.996 ± 0.005) × 103 | −4.50 | 0.00 |
OA-G6 | ITC | 50 | (8.15 ± 0.07) × 103 | −5.33 | 0.00 |
OAMec | |||||
OA-G1 | NMR | 10 | (6.94 ± 0.76) × 103 | −5.24 | 0.05 |
OA-G2 | NMR | 10 | (4.96 ± 0.37) × 103 | −5.04 | 0.03 |
OA-G3 | NMR | 10 | (2.31 ± 0.66) × 104 | −5.94 | 0.12 |
OA-G4d | NMR | 10 | (5.58 ± 0.28) × 101 | −2.38 | 0.02 |
OA-G5 | NMR | 10 | (7.29 ± 0.33) × 102 | −3.90 | 0.02 |
OA-G6 | ITC | 50 | (2.05 ± 0.10) × 103 | −4.52 | 0.02 |
CBClip | |||||
CBC-G1 | NMR | 20 | (1.9 ± 0.1) × 104 | −5.83 | 0.03 |
CBC-G2 | NMR | 20 | 70 ± 8 | −2.51 | 0.07 |
CBC-G3 | NMR | 20 | (8.8 ± 0.5) × 102 | −4.02 | 0.03 |
CBC-G4 | UV/VIS | 20 | (2.0 ± 0.1) × 105 | −7.24 | 0.03 |
CBC-G5 | UV/VIS | 20 | (1.8 ± 0.2) × 106 | −8.53 | 0.07 |
CBC-G6e | UV/VIS | 20 | (2.2 ± 0.2) × 106 | −8.64 | 0.05 |
CBC-G7 | UV/VIS | 20 | (6.2 ± 0.2) × 103 | −5.17 | 0.02 |
CBC-G8 | UV/VIS | 20 | (3.3 ± 0.2) × 104 | −6.17 | 0.04 |
CBC-G9 | UV/VIS | 20 | (2.6 ± 0.1) × 105 | −7.39 | 0.02 |
CBC-G10f | Fluorescence | 20 | (3.9 ± 0.2) × 107 | −10.35 | 0.03 |
All Ka values are reported as mean ± standard deviation (SD), where the SD was computed from the experimental replicates
The uncertainties of experimental ΔG° values are reported as standard error of the mean (SEM), obtained from the experimental replicates of Ka (see Table S1)
For the complete set of NMR and ITC data for OAH/OAMe systems, please see ref [37]
Ka values were measured at 298 K except OAMe-G4 was measured at 278 K
The binding constant of CBClip-G6 measured by fluorescence titration is (2.3 ± 0.2) × 106 M−1
The binding constant of CBClip-G10 is (2.4 ± 0.4) × 107 M−1 measured by UV/Vis titration and (6.6 ± 0.7) × 107 M−1 measured by UV/Vis competition assay