Interaction

curated

Interaction Scheme

Molecule

3 methoxyphenol
3-Methoxyphenol

c = 1000.0 µM

Host

Cb8
CB8

c = 100.0 µM

Cofactor

Methyl viologen
Methyl viologen

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6400.0 ± 2000.0 M-1
Kd = 156 ± 49 µM
logKa = 3.81 ± 0.14
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -21.73 ± 0.8 -5.19 ± 0.19
ΔH = -45.5 ± 1.5 -10.87 ± 0.36
-TΔS = 23.8 ± 2.1 5.69 ± 0.5
J mol-1 K-1 cal mol-1 K-1
ΔS = -79.8 ± 7.0 -19.1 ± 1.7
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 2025, 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
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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
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 3-Methoxyphenol (0.003125 M) and CB8 (0 — 0.00625 M).