Interaction Scheme

Molecule

Untitled
((S)-2-amino-3-(4-(aminomethyl)phenyl)propanoyl...

Host

Cb7
CB7

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.30⋅108 ± 1.10⋅108 M-1
Kd =
logKa = 8.72 ± 0.09
T 27.0 °C 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -50.13 ± 0.53 -11.98 ± 0.13
ΔH = -43.88 ± 0.45 -10.49 ± 0.11
-TΔS = -7.45 ± 0.45 -1.78 ± 0.11
J mol-1 K-1 cal mol-1 K-1
ΔS = 24.8 ± 1.5 5.9 ± 0.4
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 2022, Sequence-Specific Inhibition of a Nonspecific Protease (dataset). https://doi.org/10.34804/supra.20210928102

Link: https://doi.org/10.34804/supra.20210928102
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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 ((S)-2-amino-3-(4-(aminomethyl)phenyl)propanoyl)-L-methionine (3.7735849056603774e-08 M) and CB7 (0 — 7.547169811320755e-08 M).