Interaction Scheme
Molecule
methionylphenylalanylalanine
Host
CB8
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 7.08⋅106 | ± 5.10⋅105 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 27.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -39.36 | ± 0.18 | -9.41 | ± 0.04 |
| ΔH | = | -84.098 | ± 0.823 | -20.1 | ± 0.2 |
| -TΔS | = | 44.35 | ± 0.418 | 10.6 | ± 0.1 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -147.8 | ± 1.4 | -35.3 | ± 0.3 |
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 | 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: |
Z. Hirani, H. F. Taylor, E. F. Babcock, A. T. Bockus, C. D. Varnado, C. W. Bielawski, A. Urbach, SupraBank 2024, Molecular Recognition of Methionine-Terminated Peptides by Cucurbit[8]uril (dataset). https://doi.org/10.34804/supra.2021092899 |
| Link: | https://doi.org/10.34804/supra.2021092899 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
Z. Hirani, H. F. Taylor, E. F. Babcock, A. T. Bockus, C. D. Varnado Jr., C. W. Bielawski, A. R. Urbach, J. Am. Chem. Soc. 2018, 140, 12263–12269. |
| Link: | https://doi.org/10.1021/jacs.8b07865 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of methionylphenylalanylalanine (2.8250750907784207e-06 M) and CB8 (0 — 5.650150181556841e-06 M).
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