Interaction

curated

Interaction Scheme

Molecule

L phenylalanine
L-Phe

Host

Cb7
CB7

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.80⋅105 ± 5.00⋅104 M-1
Kd =
logKa = 5.26 ± 0.12
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -30.0 ± 0.71 -7.17 ± 0.17
ΔH = -30.5 ± 2.8 -7.29 ± 0.67
-TΔS = 0.6 ± 2.8 0.14 ± 0.67
J mol-1 K-1 cal mol-1 K-1
ΔS = -2.0 ± 9.4 -0.5 ± 2.2
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 VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Buffer System 6 mM phosphate buffer pH-7
Solvents water 100.0 %
Additives Sodium dihydrog... 5.2 mM
Disodium phosph... 0.8 mM
Source of Concentration estimated
Total concentration 6.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

K. Kim, J. W. Lee, H. H. L. Lee, Y. H. Ko, H. I. Kim, SupraBank 2025, Deciphering the Specific High-Affinity Binding of Cucurbit[7]uril to Amino Acids in Water (dataset). https://doi.org/10.34804/supra.2021092873

Link: https://doi.org/10.34804/supra.2021092873
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. W. Lee, H. H. L. Lee, Y. H. Ko, K. Kim, H. I. Kim, J. Phys. Chem. B 2015, 119, 4628–4636.

Link: https://doi.org/10.1021/acs.jpcb.5b00743
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of L-Phe (0.00011111111111111112 M) and CB7 (0 — 0.00022222222222222223 M).