Interaction

curated

Interaction Scheme

Molecule

L phenylalanine
L-Phe

c ≈ 0.0 — 250.0 µM

Host

Inverted cb7 2
Inverted CB[7]

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.07⋅105 ± 2400.0 M-1
Kd =
logKa = 5.03 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -28.71 ± 0.06 -6.86 ± 0.01
ΔH = -37.6 ± 2.25 -8.99 ± 0.54
-TΔS = 9.62 2.3
J mol-1 K-1 cal mol-1 K-1
ΔS = -32.3 -7.7
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: Nano ITC
VCell = 1300.0 𝜇L
VSyringe = 250.0 𝜇L
cmolecule = 1000.0 𝜇M    syringe
cpartner = 100.0 𝜇M    cell
Vinjection = 6.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-7.0
Solvents water
Additives Sodium dihydrog... 10.0 mM
Sodium hydroxide
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. Gao, J. Kan, L. Chen, D. Bai, H. Wang, Z. Tao, X. Xiao, SupraBank 2024, Binding and Selectivity of Essential Amino Acid Guests to the Inverted Cucurbit[7]uril Host (dataset). https://doi.org/10.34804/supra.20210928153

Link: https://doi.org/10.34804/supra.20210928153
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Z.-Z. Gao, J.-L. Kan, L.-X. Chen, D. Bai, H.-Y. Wang, Z. Tao, X. Xiao, ACS Omega 2017, 2, 5633–5640.

Link: https://doi.org/10.1021/acsomega.7b00429
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of L-Phe (0.00018691588785046728 M) and Inverted CB[7] (0 — 0.00037383177570093456 M).