Interaction Scheme
Molecule
trans-4-methylcyclohexyl(trimethyl)ammonium
c = 0.0 — 220.0 µM
Host
exo-OA
c = 150.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.32⋅105 | ± 2.15⋅104 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -29.23 | ± 0.41 | -6.99 | ± 0.1 |
| ΔH | = | -20.8 | ± 0.3 | -4.97 | ± 0.07 |
| -TΔS | = | -8.4 | ± 0.2 | -2.01 | ± 0.05 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 28.2 | ± 0.7 | 6.7 | ± 0.2 |
- Comment
- Injection volumes differ from step to step.
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | MicroCal VP-ITC | ||
| VCell | = | 1400.0 𝜇L | |
| VSyringe | = | 350.0 𝜇L | |
| cmolecule | = | 1500.0 𝜇M syringe | |
| cpartner | = | 150.0 𝜇M cell | |
| Ninjection | = | 28 | |
| Vinjection | = | 9.0 𝜇L | |
| Vinit | = | 3.0 𝜇L | |
Detailed information about the solvation.
| Solvent System | Buffer System | 10 mM phosphate pH-11.5 |
| Solvents | water | |
| Additives | Disodium phosph... | 7.2 mM |
| Trisodium phosp... | 2.7 mM | |
| Source of Concentration | ||
| Total concentration | 10.0 mM | |
| pH | 11.5 |
Please find here information about the dataset this interaction is part of.
| Citation: |
C. L. D. Gibb, B. Gibb, H. Ashbaugh, J. Jordan, P. Suating, T. , N. Ernst, Y. Wang, SupraBank 2025, Proximal charge effects on guest binding to a non-polar pocket (dataset). https://doi.org/10.34804/supra.2021092879 |
| Link: | https://doi.org/10.34804/supra.2021092879 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
P. Suating, T. T. Nguyen, N. E. Ernst, Y. Wang, J. H. Jordan, C. L. D. Gibb, H. S. Ashbaugh, B. C. Gibb, Chem. Sci. 2020, 11, 3656–3663. |
| Link: | https://doi.org/10.1039/c9sc06268h |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of trans-4-methylcyclohexyl(trimethyl)ammonium (0.00015151515151515152 M) and exo-OA (0 — 0.00030303030303030303 M).
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