Interaction

curated

Interaction Scheme

Molecule

Trp gly gly
Trp-Gly-Gly

Host

Cb8
CB8

c = 20.0 — 100.0 µM

Cofactor

Untitled
MBBI

c = 20.0 — 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.20⋅105 ± 4.00⋅104 M-1
Kd =
logKa = 5.08 ± 0.15
T 27.0 °C ≈ 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -29.19 ± 0.86 -6.98 ± 0.21
ΔH = -65.27 ± 0.42 -15.6 ± 0.1
-TΔS = 35.98 ± 0.42 8.6 ± 0.1
J mol-1 K-1 cal mol-1 K-1
ΔS = -119.9 ± 1.4 -28.7 ± 0.3
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Cofactor: cell
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-7.0
Solvents water
Source of Concentration
Total concentration 10.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

O. A. Scherman, F. Biedermann, C. W. Bielawski, A. R. Urbach, U. Rauwald, M. Cziferszky, K. A. Williams, L. D. Gann, B. Y. Guo, SupraBank 2025, Benzobis(imidazolium)-Cucurbit[8]uril Complexes for Binding and Sensing Aromatic Compounds in Aqueous Solution (dataset). https://doi.org/10.34804/supra.20210928380

Link: https://doi.org/10.34804/supra.20210928380
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

F. Biedermann, U. Rauwald, M. Cziferszky, K. A. Williams, L. D. Gann, B. Y. Guo, A. R. Urbach, C. W. Bielawski, O. A. Scherman, Chem. Eur. J. 2010, 16, 13716–13722.

Link: https://doi.org/10.1002/chem.201002274
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Trp-Gly-Gly (0.00016666666666666666 M) and CB8 (0 — 0.0003333333333333333 M).