Interaction

curated

Interaction Scheme

Molecule

Untitled
Bicyclo[2.2.2]octane-1,4-diyldimethanol

Host

Cb7
CB7

c = 520.0 µM

Indicator

L phenylalanine
L-Phe

c = 6000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6.10⋅109 ± 5.00⋅108 M-1
Kd =
logKa = 9.79 ± 0.04
T 25.0 °C ≈ 298 K
kin= ± M-1s-1
kout= 0.0 ± s-1
Energy kJ mol-1 kcal mol-1
ΔG = -55.86 ± 0.2 -13.35 ± 0.05
ΔH = -66.1 ± 0.8 -15.8 ± 0.19
-TΔS = 10.0 ± 0.84 2.39 ± 0.2
J mol-1 K-1 cal mol-1 K-1
ΔS = -33.5 ± 2.8 -8.0 ± 0.7
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MircoCal 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, Y. H. Ko, S. Moghaddam, C. Yang, M. Rekharsky, M. K. Gilson, SupraBank 2024, New Ultrahigh Affinity Host−Guest Complexes of Cucurbit[7]uril with Bicyclo[2.2.2]octane and Adamantane Guests: Thermodynamic Analysis and Evaluation of M2 Affinity Calculations (dataset). https://doi.org/10.34804/supra.20210928326

Link: https://doi.org/10.34804/supra.20210928326
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. Moghaddam, C. Yang, M. Rekharsky, Y. H. Ko, K. Kim, Y. Inoue, M. K. Gilson, J. Am. Chem. Soc. 2011, 133, 3570–3581.

Link: https://doi.org/10.1021/ja109904u
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Bicyclo[2.2.2]octane-1,4-diyldimethanol (3.2786885245901638e-09 M) and CB7 (0 — 6.5573770491803275e-09 M).