Interaction

curated

Interaction Scheme

Molecule

Untitled
H-Phe-Met-OH

c = 0.0 — 81.34 µM

Host

Cb7
CB7

c = 5000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.40⋅107 ± 1.00⋅106 M-1
Kd =
logKa = 7.15 ± 0.03
T 27.0 °C ≈ 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -41.06 ± 0.18 -9.81 ± 0.04
ΔH = -94.96 ± 1.41 -22.7 ± 0.34
-TΔS = 53.81 ± 1.38 12.86 ± 0.33
J mol-1 K-1 cal mol-1 K-1
ΔS = -179.3 ± 4.6 -42.8 ± 1.1
Comment
Thermodynamic data entered by the author of the publication.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MircoCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Buffer System 10 mM ammonium phosphate pH-7.2
Solvents water 100.0 %
Additives Ammonium dihydr... 10.0 mM
Source of Concentration estimated
Total concentration 10.0 mM
pH 7.2
Please find here information about the dataset this interaction is part of.
Citation:

L. A. Logsdon, A. R. Urbach, SupraBank 2024, Sequence-Specific Inhibition of a Nonspecific Protease (dataset). https://doi.org/10.34804/supra.20210928102

Link: https://doi.org/10.34804/supra.20210928102
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

L. A. Logsdon, A. R. Urbach, J. Am. Chem. Soc. 2013, 135, 11414–11416.

Link: https://doi.org/10.1021/ja406032x
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of H-Phe-Met-OH (1.4285714285714286e-06 M) and CB7 (0 — 2.8571428571428573e-06 M).