Interaction Scheme

Molecule

Met phe ala
methionylphenylalanylalanine

Host

Cb8
CB8

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.08⋅106 ± 5.10⋅105 M-1
Kd =
logKa = 6.85 ± 0.03
T 27.0 °C 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -39.36 ± 0.18 -9.41 ± 0.04
ΔH = -84.098 ± 0.823 -20.1 ± 0.2
-TΔS = 44.35 ± 0.418 10.6 ± 0.1
J mol-1 K-1 cal mol-1 K-1
ΔS = -147.8 ± 1.4 -35.3 ± 0.3
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 methionylphenylalanylalanine (2.8250750907784207e-06 M) and CB8 (0 — 5.650150181556841e-06 M).