Interaction Scheme

Molecule

L methionyl l tyrosyl l alanine
methionyltyrosylalanine

Host

Cb8
CB8

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.00⋅106 ± 1.60⋅105 M-1
Kd =
logKa = 6.6 ± 0.02
T 27.0 °C 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -37.94 ± 0.1 -9.07 ± 0.02
ΔH = -76.149 ± 0.826 -18.2 ± 0.2
-TΔS = 38.911 ± 0.418 9.3 ± 0.1
J mol-1 K-1 cal mol-1 K-1
ΔS = -129.6 ± 1.4 -31.0 ± 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
Export: BibTex | RIS | EndNote
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
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of methionyltyrosylalanine (5.0e-06 M) and CB8 (0 — 1.0e-05 M).