Interaction

curated

Interaction Scheme

Molecule

Untitled
L-Trp-OMe

c = 0.0 — 1000.0 µM

Host

Cb8
CB8

c = 500.0 µM

Cofactor

Methyl viologen
Methyl viologen

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6.30⋅104 ± 1.50⋅104 M-1
Kd =
logKa = 4.8 ± 0.11
T 27.0 °C ≈ 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.58 ± 0.61 -6.59 ± 0.15
ΔH = -44.77 ± 0.84 -10.7 ± 0.2
-TΔS = 17.15 ± 0.42 4.1 ± 0.1
J mol-1 K-1 cal mol-1 K-1
ΔS = -57.1 ± 1.4 -13.7 ± 0.3
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:

A. R. Urbach, M. E. Bush, N. D. Bouley, SupraBank 2024, Charge-Mediated Recognition of N-Terminal Tryptophan in Aqueous Solution by a Synthetic Host (dataset). https://doi.org/10.34804/supra.20210928165

Link: https://doi.org/10.34804/supra.20210928165
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. E. Bush, N. D. Bouley, A. R. Urbach, J. Am. Chem. Soc. 2005, 127, 14511–14517.

Link: https://doi.org/10.1021/ja0548440
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of L-Trp-OMe (0.00031746031746031746 M) and CB8 (0 — 0.0006349206349206349 M).