Interaction

curated

Interaction Scheme

Molecule

Untitled
Met-Tyr-Gly-Gly-Tyr

Host

Cb8
CB8

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6.25⋅106 ± 3.91⋅105 M-1
Kd =
logKa = 6.8 ± 0.03
T 27.0 °C ≈ 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -39.05 ± 0.16 -9.33 ± 0.04
ΔH = -81.17 ± 1.67 -19.4 ± 0.4
-TΔS = 42.26 ± 1.67 10.1 ± 0.4
J mol-1 K-1 cal mol-1 K-1
ΔS = -140.8 ± 5.6 -33.7 ± 1.3
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
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:

Z. Hirani, H. F. Taylor, E. F. Babcock, A. T. Bockus, C. D. Varnado, C. W. Bielawski, A. Urbach, SupraBank 2024, Molecular Recognition of Methionine-Terminated Peptides by Cucurbit[8]uril (dataset). https://doi.org/10.34804/supra.2021092899

Link: https://doi.org/10.34804/supra.2021092899
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Z. Hirani, H. F. Taylor, E. F. Babcock, A. T. Bockus, C. D. Varnado Jr., C. W. Bielawski, A. R. Urbach, J. Am. Chem. Soc. 2018, 140, 12263–12269.

Link: https://doi.org/10.1021/jacs.8b07865
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Met-Tyr-Gly-Gly-Tyr (3.2e-06 M) and CB8 (0 — 6.4e-06 M).