Interaction

curated

Interaction Scheme

Molecule

Untitled
beta-alanine

c = 3000.0 µM

Host

Cb6
CB6

c ≈ 0.03 — 0.04 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2344.0 ± 434.0 M-1
Kd =
logKa = 3.37 ± 0.08
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -19.24 ± 0.46 -4.6 ± 0.11
ΔH = -8.5 ± 0.3 -2.03 ± 0.07
-TΔS = -10.7 ± 0.7 -2.56 ± 0.17
J mol-1 K-1 cal mol-1 K-1
ΔS = 35.9 ± 2.3 8.6 ± 0.6
Comment
Final conc. is estimated from volumes of cell versus syringe (reported: CB6:30-40mM, guest: 2-4µM).
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: Tronac Model 450
VCell = 2500.0 𝜇L
VSyringe = 1000.0 𝜇L
cmolecule = 3000.0 𝜇M    cell
cpartner = 35000.0 𝜇M    syringe
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Formic acid 50.0 %
water 50.0 %
Please find here information about the dataset this interaction is part of.
Citation:

H. Buschmann, K. Jansen, E. Schollmeyer, SupraBank 2024, The formation of cucurbituril complexes with amino acids and amino alcohols in aqueous formic acid studied by calorimetric titrations (dataset). https://doi.org/10.34804/supra.20230719481

Link: https://doi.org/10.34804/supra.20230719481
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H.-J. Buschmann, K. Jansen, E. Schollmeyer, Thermochimica Acta 1998, 317, 95–98.

Link: https://doi.org/10.1016/S0040-6031(98)00377-3
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of beta-alanine (0.008532423208191127 M) and CB6 (0 — 0.017064846416382253 M).