Interaction Scheme

Molecule

Trp gly gly
Trp-Gly-Gly

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 = 1.30⋅105 ± 2.00⋅104 M-1
Kd =
logKa = 5.11 ± 0.07
T 27.0 °C 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -29.39 ± 0.39 -7.02 ± 0.09
ΔH = -61.9 ± 1.0 -14.79 ± 0.24
-TΔS = 32.7 ± 1.3 7.82 ± 0.31
J mol-1 K-1 cal mol-1 K-1
ΔS = -108.9 ± 4.3 -26.0 ± 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:

A. R. Urbach, M. E. Bush, N. D. Bouley, SupraBank 2022, 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
Export: BibTex | RIS | EndNote
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 Trp-Gly-Gly (0.00015384615384615385 M) and CB8 (0 — 0.0003076923076923077 M).