Interaction

curated

Interaction Scheme

Molecule

Kaa
KAA

c = 0.0 — 720.0 µM

Host

Molecular tweezer opch3o2
Molecular Tweezer-sodium dimethylphosphonate

c = 21.9 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1105.0 ± 11.05 M-1
Kd =
logKa = 3.04 ± 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -17.37 ± 0.02 -4.15 ± 0.0
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Fluorescence
𝛌ex = 280.0 nm
𝛌em = 334.0 nm
Detailed information about the solvation.
Solvent System Buffer System 200 mM phosphate pH-7.6
Solvents water
Source of Concentration
Total concentration 200.0 mM
pH 7.6
Please find here information about the dataset this interaction is part of.
Citation:

S. Dutt, C. Wilch, T. Gersthagen, P. Talbiersky, K. Bravo-Rodriguez, M. Hanni, E. Sánchez-García, C. Ochsenfeld, F. Klärner, T. Schrader, SupraBank 2024, Molecular Tweezers with Varying Anions: A Comparative Study (dataset). https://doi.org/10.34804/supra.2021092874

Link: https://doi.org/10.34804/supra.2021092874
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. Dutt, C. Wilch, T. Gersthagen, P. Talbiersky, K. Bravo-Rodriguez, M. Hanni, E. Sánchez-García, C. Ochsenfeld, F.-G. Klärner, T. Schrader, J. Org. Chem. 2013, 78, 6721–6734.

Link: https://doi.org/10.1021/jo4009673
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of KAA (0.01809954751131222 M) and Molecular Tweezer-sodium dimethylphosphonate (0 — 0.03619909502262444 M).