Interaction

curated

Interaction Scheme

Molecule

Gly trp gly
Gly-Trp-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 = 1.70⋅104 ± 2000.0 M-1
Kd =
logKa = 4.23 ± 0.05
T 27.0 °C ≈ 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -24.31 ± 0.29 -5.81 ± 0.07
ΔH = -69.04 ± 0.42 -16.5 ± 0.1
-TΔS = 44.77 ± 0.42 10.7 ± 0.1
J mol-1 K-1 cal mol-1 K-1
ΔS = -149.2 ± 1.4 -35.6 ± 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 2024, 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
Export: BibTex | RIS | EndNote
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 Gly-Trp-Gly (0.001176470588235294 M) and CB8 (0 — 0.002352941176470588 M).