Interaction Scheme

Molecule

Untitled
Na+

c ≈ 0.0 — 12000.0 µM

Host

Scx4
sCx4

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 183.0 ± 9.0 M-1
Kd =
logKa = 2.26 ± 0.02
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -12.91 ± 0.12 -3.09 ± 0.03
ΔH = 7.1 ± 0.1 1.7 ± 0.02
-TΔS = -20.0 ± 0.1 -4.78 ± 0.02
J mol-1 K-1 cal mol-1 K-1
ΔS = 67.1 ± 0.3 16.0 ± 0.1
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 60000.0 𝜇M    syringe
cpartner = 500.0 𝜇M    cell
Vinjection = 12.0 𝜇L
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

W. M. Nau, L. García-Río, V. Francisco, A. Piñeiro, SupraBank 2024, The “True” Affinities of Metal Cations top-Sulfonatocalix[4]arene: A Thermodynamic Study at Neutral pH Reveals a Pitfall Due to Salt Effects in Microcalorimetry (dataset). https://doi.org/10.34804/supra.20210928390

Link: https://doi.org/10.34804/supra.20210928390
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

V. Francisco, A. Piñeiro, W. M. Nau, L. García-Río, Chem. Eur. J. 2013, 19, 17809–17820.

Link: https://doi.org/10.1002/chem.201302365
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Na+ (0.1092896174863388 M) and sCx4 (0 — 0.2185792349726776 M).