Interaction

curated

Interaction Scheme

Molecule

Ac arg ome
Ac-Arg-OMe

c = 0.0 — 1765.9 µM

Host

Molecular tweezer och2co2 na
Molecular Tweezer-sodium diacetate

c = 689.8 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 718.0 ± 129.24 M-1
Kd =
logKa = 2.86 ± 0.08
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -16.3 ± 0.45 -3.9 ± 0.11
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 = 0.96 ppm
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-7.2
Solvents water
Source of Concentration real
Total concentration 10.0 mM
pH 7.2
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 (0.027855153203342618 M) and Molecular Tweezer-sodium diacetate (0 — 0.055710306406685235 M).