Interaction

curated

Interaction Scheme

Molecule

Untitled
Spermine (fully protonated form)

Host

Cb6
CB*6

Indicator

1 butylamine %28protonated%29
1-Butylamine (protonated)

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.40⋅1012 ± 5.00⋅1011 M-1
Kd =
logKa = 12.53 ± 0.06
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -71.53 ± 0.37 -17.1 ± 0.09
ΔH = -65.0 ± 2.0 -15.54 ± 0.48
-TΔS = -6.0 ± 2.0 -1.43 ± 0.48
J mol-1 K-1 cal mol-1 K-1
ΔS = 20.1 ± 6.7 4.8 ± 1.6
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Indicator: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

Y. Inoue, K. Kim, N. Selvapalam, Y. Kim, H. Kim, Y. Ko, M. Rekharsky, SupraBank 2024, Complexation of Aliphatic Ammonium Ions with a Water‐Soluble Cucurbit[6]uril Derivative in Pure Water: Isothermal Calorimetric, NMR, and X‐ray Crystallographic Study (dataset). https://doi.org/10.34804/supra.20240304510

Link: https://doi.org/10.34804/supra.20240304510
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

Y. Kim, H. Kim, Y. H. Ko, N. Selvapalam, M. V. Rekharsky, Y. Inoue, K. Kim, Chemistry A European J 2009, 15, 6143–6151.

Link: https://doi.org/10.1002/chem.200900305
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Spermine (fully protonated form) (5.8823529411764704e-12 M) and CB*6 (0 — 1.1764705882352941e-11 M).