Interaction

curated

Interaction Scheme

Molecule

Ac arg ome
Ac-Arg-OMe

c = 1000.0 µM

Host

Molecular tweezer opo3
Molecular Tweezer-lithium diphosphate

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.96⋅104 ± 1400.0 M-1
Kd =
logKa = 4.47 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -25.52 ± 0.12 -6.1 ± 0.03
ΔH = -29.4 ± 0.94 -7.03 ± 0.22
-TΔS = 3.89 0.93
J mol-1 K-1 cal mol-1 K-1
ΔS = -13.0 -3.1
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-7.6
Solvents water
Source of Concentration
Total concentration 10.0 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 Ac-Arg-OMe (0.0006756756756756757 M) and Molecular Tweezer-lithium diphosphate (0 — 0.0013513513513513514 M).