Interaction Scheme

Molecule

%281 4 phenylene%29bis%28trimethylmethanaminium%29 bromide
(1,4-phenylene)bis(trimethylmethanaminium) bromide

Host

Spa7
sP7A

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.58⋅106 ± 2.50⋅105 M-1
Kd =
logKa = 6.41 ± 0.04
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -36.6 ± 0.24 -8.75 ± 0.06
ΔH = -56.07 ± 0.7 -13.4 ± 0.17
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: syringe
Detailed information about the solvation.
Solvent System Buffer System 20 mM phosphate pH-7.4
Solvents water
Additives Sodium dihydrog... 20.0 mM
Source of Concentration
Total concentration 20.0 mM
pH 7.4
Please find here information about the dataset this interaction is part of.
Citation:

W. Xue, P. Zavalij, L. Isaacs, SupraBank 2021, Pillar[ n ]MaxQ: A New High Affinity Host Family for Sequestration in Water (dataset). https://doi.org/10.34804/supra.2021092890

Link: https://doi.org/10.34804/supra.2021092890
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

W. Xue, P. Y. Zavalij, L. Isaacs, Angew. Chem. Int. Ed. 2020, 59, 13313–13319.

Link: https://doi.org/10.1002/anie.202005902
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of (1,4-phenylene)bis(trimethylmethanaminium) bromide (7.751937984496124e-06 M) and sP7A (0 — 1.5503875968992248e-05 M).