Interaction

curated

Interaction Scheme

Molecule

Untitled
5-Hexenoic acid

c = 0.0 — 3200.0 µM

Host

Temoa
TEMOA

c = 1000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.28⋅104 ± M-1
Kd =
logKa = 4.11
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.44 ± NaN -5.6 ± NaN
ΔH = -32.07 -7.66
-TΔS = 13.6 3.25
J mol-1 K-1 cal mol-1 K-1
ΔS = -45.6 -10.9
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 50 mM phosphate pH-11.5
Solvents water
Additives Disodium phosph... 28.6 mM
Trisodium phosp... 21.3 mM
Source of Concentration
Total concentration 50.0 mM
pH 11.5
Please find here information about the dataset this interaction is part of.
Citation:

B. C. Gibb, M. R. Sullivan, W. Yao, SupraBank 2024, The thermodynamics of guest complexation to octa-acid and tetra-endo-methyl octa-acid: reference data for the sixth statistical assessment of modeling of proteins and ligands (SAMPL6) (dataset). https://doi.org/10.34804/supra.2021092837

Link: https://doi.org/10.34804/supra.2021092837
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. R. Sullivan, W. Yao, B. C. Gibb, Supramolecular Chemistry 2018, 31, 184–189.

Link: https://doi.org/10.1080/10610278.2018.1549327
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 5-Hexenoic acid (0.0015625 M) and TEMOA (0 — 0.003125 M).