Interaction

uncurated

Interaction Scheme

Molecule

Untitled
gly-l-asn

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 660.7 ± 45.7 M-1
Kd =
logKa = 2.82 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -16.1 ± 0.17 -3.85 ± 0.04
ΔH = -3.2 ± 0.5 -0.76 ± 0.12
-TΔS = -12.9 ± 0.7 -3.08 ± 0.17
J mol-1 K-1 cal mol-1 K-1
ΔS = 43.3 ± 2.3 10.3 ± 0.6
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, R. Mutihac, E. Schollmeyer, SupraBank 2024, Complexation behavior of cucurbit[6]uril with short polypeptides (dataset). https://doi.org/10.34804/supra.20231018498

Link: https://doi.org/10.34804/supra.20231018498
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H.-J. Buschmann, L. Mutihac, R.-C. Mutihac, E. Schollmeyer, Thermochimica Acta 2005, 430, 79–82.

Link: https://doi.org/10.1016/j.tca.2005.01.002
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of gly-l-asn (0.030270924776751928 M) and CB6 (0 — 0.060541849553503856 M).