Interaction

curated

Interaction Scheme

Molecule

Untitled
(s)-(-)-perillic acid

c ≈ 0.0 — 12600.0 µM

Host

Exo oa
exo-OA

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 316.23 ± 35.56 M-1
Kd =
logKa = 2.5 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -14.27 ± 0.28 -3.41 ± 0.07
ΔH = -25.2 ± 0.6 -6.02 ± 0.14
-TΔS = 11.1 ± 0.3 2.65 ± 0.07
J mol-1 K-1 cal mol-1 K-1
ΔS = -37.2 ± 1.0 -8.9 ± 0.2
Comment
Injection volumes differ from step to step.
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 = 5000.0 𝜇M    syringe
cpartner = 500.0 𝜇M    cell
Ninjection = 33
Vinit = 2.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-11.5
Solvents water
Additives Disodium phosph... 7.2 mM
Trisodium phosp... 2.7 mM
Source of Concentration
Total concentration 10.0 mM
pH 11.5
Please find here information about the dataset this interaction is part of.
Citation:

C. L. D. Gibb, B. Gibb, H. Ashbaugh, J. Jordan, P. Suating, T. , N. Ernst, Y. Wang, SupraBank 2024, Proximal charge effects on guest binding to a non-polar pocket (dataset). https://doi.org/10.34804/supra.2021092879

Link: https://doi.org/10.34804/supra.2021092879
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

P. Suating, T. T. Nguyen, N. E. Ernst, Y. Wang, J. H. Jordan, C. L. D. Gibb, H. S. Ashbaugh, B. C. Gibb, Chem. Sci. 2020, 11, 3656–3663.

Link: https://doi.org/10.1039/c9sc06268h
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of (s)-(-)-perillic acid (0.06324510640989153 M) and exo-OA (0 — 0.12649021281978307 M).