Interaction Scheme

Molecule

L ala
L-Alanine

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1047.0 ± 96.6 M-1
Kd =
logKa = 3.02 ± 0.04
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -17.24 ± 0.23 -4.12 ± 0.05
ΔH = -7.0 ± 0.8 -1.67 ± 0.19
-TΔS = -10.2 ± 1.0 -2.44 ± 0.24
J mol-1 K-1 cal mol-1 K-1
ΔS = 34.2 ± 3.4 8.2 ± 0.8
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: ITC
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water 50.0 %
Formic acid 50.0 %
Please find here information about the dataset this interaction is part of.
Citation:

H. Buschmann, L. Mutihac, E. Schollmeyer, SupraBank 2024, The formation of amino acid and dipeptide complexes with α-cyclodextrin and cucurbit[6]uril in aqueous solutions studied by titration calorimetry (dataset). https://doi.org/10.34804/supra.20231019500

Link: https://doi.org/10.34804/supra.20231019500
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H.-J. Buschmann, E. Schollmeyer, L. Mutihac, Thermochimica Acta 2003, 399, 203–208.

Link: https://doi.org/10.1016/S0040-6031(02)00462-8
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of L-Alanine (0.019102196752626553 M) and CB6 (0 — 0.038204393505253106 M).