Interaction

curated

Interaction Scheme

Molecule

Untitled
Agmatine

Host

Cb7
CB7

c = 30.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.80⋅105 ± 6.00⋅104 M-1
Kd =
logKa = 5.89 ± 0.03
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -34.2 ± 0.19 -8.17 ± 0.05
ΔH = -20.5 ± 0.83 -4.9 ± 0.2
-TΔS = -13.8 ± 1.26 -3.3 ± 0.3
J mol-1 K-1 cal mol-1 K-1
ΔS = 45.5 ± 4.2 10.9 ± 1.0
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Buffer System 10 mM ammonium acetate pH-6.0
Solvents water 100.0 %
Additives Ammonium acetate 10.0 mM
Source of Concentration
Total concentration 10.0 mM
pH 6.0
Please find here information about the dataset this interaction is part of.
Citation:

W. M. Nau, V. D. Uzunova, A. Hennig, D. M. Bailey, SupraBank 2024, Supramolecular Tandem Enzyme Assays for Multiparameter Sensor Arrays and Enantiomeric Excess Determination of Amino Acids (dataset). https://doi.org/10.34804/supra.20210928260

Link: https://doi.org/10.34804/supra.20210928260
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

D. M. Bailey, A. Hennig, V. D. Uzunova, W. M. Nau, Chem. Eur. J. 2008, 14, 6069–6077.

Link: https://doi.org/10.1002/chem.200800463
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Agmatine (2.564102564102564e-05 M) and CB7 (0 — 5.128205128205128e-05 M).