Interaction Scheme

Molecule

Untitled
Ac-His-OMe

c = 182.0 µM

Host

Molecular tweezer  opch3o2
Molecular Tweezer-sodium dimethylphosphonate

c = 0.0 — 714.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 700.0 ± 105.0 M-1
Kd =
logKa = 2.85 ± 0.07
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -16.24 ± 0.37 -3.88 ± 0.09
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Δδbound = 3.8 ppm
Detailed information about the solvation.
Solvent System Buffer System 25 mM deuterated phosphate pD-7.0
Solvents Deuterium Oxide
Additives Sodium dihydrog... 25.0 mM
Source of Concentration
Total concentration 25.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

F. Klärner, T. Schrader, M. Fokkens, SupraBank 2024, A Molecular Tweezer for Lysine and Arginine (dataset). https://doi.org/10.34804/supra.20210928337

Link: https://doi.org/10.34804/supra.20210928337
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. Fokkens, T. Schrader, F.-G. Klärner, J. Am. Chem. Soc. 2005, 127, 14415–14421.

Link: https://doi.org/10.1021/ja052806a
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Ac-His-OMe (0.02857142857142857 M) and Molecular Tweezer-sodium dimethylphosphonate (0 — 0.05714285714285714 M).