Interaction

curated

Interaction Scheme

Molecule

Untitled
Phenyltrimethylammonium

c = 350.0 — 10000.0 µM

Host

Cx4 ch2coo
Cx4-CH2COOH

c = 1000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 158.49 M-1
Kd =
logKa = 2.2
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -12.56 -3.0
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Buffer System 100 mM deuterated phosphate pD-7.3
Solvents Deuterium Oxide
Additives Disodium deuter...
Sodium dideuter...
Source of Concentration estimated
Total concentration 100.0 mM
pH 7.3
Please find here information about the dataset this interaction is part of.
Citation:

G. Arena, D. Sciotto, A. Casnati, A. Contino, G. G. Lombardo, R. Ungaro, SupraBank 2024, ["Water-Soluble Calixarene Hosts that Specifically Recognize the Trimethylammonium Group or the Benzene Ring of Aromatic Ammonium Cations: A Combined1H NMR, Calorimetric, and Molecular Mechanics Investigation"] (dataset). https://doi.org/10.34804/supra.20210928340

Link: https://doi.org/10.34804/supra.20210928340
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

G. Arena, A. Casnati, A. Contino, G. G. Lombardo, D. Sciotto, R. Ungaro, Chemistry - A European Journal 1999, 5, 738–744.

Link: https://doi.org/10.1002/(SICI)1521-3765(19990201)5:2%253C738::AID-CHEM738%253E3.0.CO;2-6

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Phenyltrimethylammonium (0.12619092687235786 M) and Cx4-CH2COOH (0 — 0.2523818537447157 M).