Interaction Scheme

Molecule

Mono trp gly6 target
Mono-Trp Gly6 target

Host

Cb8
CB8

Cofactor

Di methyl viologen gly6 scaffold
di-methyl viologen gly6 scaffold

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.40⋅104 ± 1000.0 M-1
Kd =
logKa = 4.15 ± 0.03
T 27.0 °C 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.82 ± 0.18 -5.69 ± 0.04
ΔH = -51.46 ± 0.42 -12.3 ± 0.1
-TΔS = 27.61 ± 0.42 6.6 ± 0.1
J mol-1 K-1 cal mol-1 K-1
ΔS = -92.0 ± 1.4 -22.0 ± 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: syringe
Cofactor: 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:

A. R. Urbach, J. J. Reczek, A. A. Kennedy, B. T. Halbert, SupraBank 2024, Multivalent Recognition of Peptides by Modular Self-Assembled Receptors (dataset). https://doi.org/10.34804/supra.20210928199

Link: https://doi.org/10.34804/supra.20210928199
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. J. Reczek, A. A. Kennedy, B. T. Halbert, A. R. Urbach, J. Am. Chem. Soc. 2009, 131, 2408–2415.

Link: https://doi.org/10.1021/ja808936y
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Mono-Trp Gly6 target (0.0014285714285714286 M) and CB8 (0 — 0.002857142857142857 M).