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 = 3.39⋅105 ± 1.62⋅105 M-1
Kd =
logKa = 5.53 ± 0.23
T 55.0 °C 328 K
Energy kJ mol-1 kcal mol-1
ΔG = -34.74 ± 1.42 -8.3 ± 0.34
ΔH = -49.0 ± 2.1 -11.71 ± 0.5
-TΔS = 14.2 ± 3.4 3.39 ± 0.81
J mol-1 K-1 cal mol-1 K-1
ΔS = -43.3 ± 10.4 -10.3 ± 2.5
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
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of L-Phe (5.899705014749263e-05 M) and CB7 (0 — 0.00011799410029498526 M).