Interaction Scheme

Molecule

L phenylalanine
L-Phe

c = 0.0 — 63.0 µM

Host

Cb7
CB7

c = 35.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.38⋅106 ± 5.20⋅105 M-1
Kd =
logKa = 6.14 ± 0.17
T 15.0 °C 288 K
Energy kJ mol-1 kcal mol-1
ΔG = -33.87 ± 0.95 -8.1 ± 0.23
ΔH = -37.6 ± 2.1 -8.99 ± 0.5
-TΔS = 3.79 ± 3.4 0.91 ± 0.81
J mol-1 K-1 cal mol-1 K-1
ΔS = -13.2 ± 11.8 -3.1 ± 2.8
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal PEAQ-ITC
VCell = 200.0 𝜇L
VSyringe = 40.0 𝜇L
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

L. Grimm, SupraBank 2023, The Temperature-Dependence of Host-Guest Binding Thermodynamics: Experimental and Simulation Studies (dataset). https://doi.org/10.34804/supra.20220330425

Link: https://doi.org/10.34804/supra.20220330425
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

L. M. Grimm, J. Setiadi, B. Tkachenko, P. R. Schreiner, M. K. Gilson, F. Biedermann, Chem. Sci. 2023, DOI 10.1039/d3sc01975f.

Link: https://doi.org/10.1039/D3SC01975F
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of L-Phe (1.4492753623188405e-05 M) and CB7 (0 — 2.898550724637681e-05 M).