Interaction

curated

Interaction Scheme

Molecule

Indole
Indole

c = 1000.0 µM

Host

Cb8
CB8

c = 100.0 µM

Cofactor

Mve
MVE

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.57⋅106 ± 1.00⋅105 M-1
Kd =
logKa = 6.2 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -35.37 ± 0.16 -8.45 ± 0.04
ΔH = -52.9 ± 1.0 -12.64 ± 0.24
-TΔS = 17.5 ± 1.2 4.18 ± 0.29
J mol-1 K-1 cal mol-1 K-1
ΔS = -58.7 ± 4.0 -14.0 ± 1.0
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 Indole (1.2738853503184714e-05 M) and CB8 (0 — 2.5477707006369428e-05 M).