Interaction Scheme
Molecule
2,2-dimethyl-4-pentenoic acid
c = 0.0 — 3680.0 µM
Host
TEMOA
c = 500.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1070.0 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -17.29 | -4.13 | ||
| ΔH | = | -34.85 | -8.33 | ||
| -TΔS | = | 17.57 | 4.2 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -58.9 | -14.1 | ||
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Molecule: | syringe | ||
| Partner: | syringe | ||
Detailed information about the solvation.
| Solvent System | Buffer System | 50 mM phosphate pH-11.5 |
| Solvents | water | |
| Additives | Disodium phosph... | 28.6 mM |
| Trisodium phosp... | 21.3 mM | |
| Source of Concentration | ||
| Total concentration | 50.0 mM | |
| pH | 11.5 |
Please find here information about the dataset this interaction is part of.
| Citation: |
B. C. Gibb, M. R. Sullivan, W. Yao, SupraBank 2024, The thermodynamics of guest complexation to octa-acid and tetra-endo-methyl octa-acid: reference data for the sixth statistical assessment of modeling of proteins and ligands (SAMPL6) (dataset). https://doi.org/10.34804/supra.2021092837 |
| Link: | https://doi.org/10.34804/supra.2021092837 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
M. R. Sullivan, W. Yao, B. C. Gibb, Supramolecular Chemistry 2018, 31, 184–189. |
| Link: | https://doi.org/10.1080/10610278.2018.1549327 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 2,2-dimethyl-4-pentenoic acid (0.018691588785046728 M) and TEMOA (0 — 0.037383177570093455 M).
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