Interaction Scheme
Molecule
3-Cyanophenol
c = 1000.0 µM
Host
CB8
c = 100.0 µM
Cofactor
Methyl viologen
c = 100.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 5200.0 | ± 1000.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -21.21 | ± 0.48 | -5.07 | ± 0.11 |
| ΔH | = | -44.7 | ± 2.0 | -10.68 | ± 0.48 |
| -TΔS | = | 23.5 | ± 2.4 | 5.62 | ± 0.57 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -78.8 | ± 8.0 | -18.8 | ± 1.9 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Associative Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Molecule: | syringe | ||
| Partner: | cell | ||
| Cofactor: | cell | ||
Detailed information about the solvation.
| Solvent System | Buffer System | 10 mM phosphate pH-7.0 |
| Solvents | water | |
| Source of Concentration | ||
| Total concentration | 10.0 mM | |
| pH | 7.0 |
Please find here information about the dataset this interaction is part of.
| Citation: |
W. M. Nau, O. A. Scherman, F. Biedermann, A. De Simone, M. Vendruscolo, SupraBank 2026, Cucurbit[8]uril and Blue-Box: High-Energy Water Release Overwhelms Electrostatic Interactions (dataset). https://doi.org/10.34804/supra.20210928368 |
| Link: | https://doi.org/10.34804/supra.20210928368 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
F. Biedermann, M. Vendruscolo, O. A. Scherman, A. De Simone, W. M. Nau, J. Am. Chem. Soc. 2013, 135, 14879–14888. |
| Link: | https://doi.org/10.1021/ja407951x |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 3-Cyanophenol (0.0038461538461538464 M) and CB8 (0 — 0.007692307692307693 M).
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