Interaction Scheme
Molecule
3FBVI
c = 1000.0 µM
Host
CB8
c = 50.0 µM
Cofactor
3FBVI
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.02⋅106 | ± 5.40⋅105 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -34.3 | ± 1.46 | -8.2 | ± 0.35 |
| ΔH | = | -41.0 | ± 1.3 | -9.8 | ± 0.31 |
| -TΔS | = | 6.9 | ± 2.5 | 1.65 | ± 0.6 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -23.1 | ± 8.4 | -5.5 | ± 2.0 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Associative Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| cmolecule | = | 1000.0 𝜇M syringe | |
| cpartner | = | 50.0 𝜇M cell | |
| Cofactor: | cell | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | water |
Please find here information about the dataset this interaction is part of.
| Citation: |
Z. Huang, X. Chen, G. Wu, P. METRANGOLO, D. Whitaker, J. A. McCune, O. Scherman, SupraBank 2024, Host-Enhanced Phenyl-Perfluorophenyl Polar−π Interactions (dataset). https://doi.org/10.34804/supra.2021092821 |
| Link: | https://doi.org/10.34804/supra.2021092821 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
Z. Huang, X. Chen, G. Wu, P. Metrangolo, D. Whitaker, J. A. McCune, O. A. Scherman, J. Am. Chem. Soc. 2020, 142, 7356–7361. |
| Link: | https://doi.org/10.1021/jacs.0c02275 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 3FBVI (1.9607843137254903e-05 M) and CB8 (0 — 3.9215686274509805e-05 M).
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