Interaction

curated

Interaction Scheme

Molecule

Untitled
Spermine (fully protonated form)

Host

Cb7
CB7

Indicator

Untitled
Cyclopentanone

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.80⋅108 ± 6.00⋅107 M-1
Kd =
logKa = 8.68 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -49.55 ± 0.31 -11.84 ± 0.07
ΔH = -27.3 ± 0.7 -6.52 ± 0.17
-TΔS = -22.3 ± 0.8 -5.33 ± 0.19
J mol-1 K-1 cal mol-1 K-1
ΔS = 74.8 ± 2.7 17.9 ± 0.6
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:

M. V. Rekharsky, T. Mori, C. Yang, Y. H. Ko, N. Selvapalam, H. Kim, D. Sobransingh, A. E. Kaifer, S. Liu, L. Isaacs, W. Chen, S. Moghaddam, M. K. Gilson, K. Kim, Y. Inoue, SupraBank 2024, A synthetic host-guest system achieves avidin-biotin affinity by overcoming enthalpy-entropy compensation (dataset). https://doi.org/10.34804/supra.20210928129

Link: https://doi.org/10.34804/supra.20210928129
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. V. Rekharsky, T. Mori, C. Yang, Y. H. Ko, N. Selvapalam, H. Kim, D. Sobransingh, A. E. Kaifer, S. Liu, L. Isaacs, et al., Proceedings of the National Academy of Sciences 2007, 104, 20737–20742.

Link: https://doi.org/10.1073/pnas.0706407105
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Spermine (fully protonated form) (4.166666666666667e-08 M) and CB7 (0 — 8.333333333333334e-08 M).