Interaction

uncurated

Interaction Scheme

Molecule

7
N-benzyl-N,N-dimethylbutan-1-aminium

Host

Cb8
CB8

Cofactor

7
N-benzyl-N,N-dimethylbutan-1-aminium

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2400.0 ± 100.0 M-1
Kd =
logKa = 3.38 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -19.29 ± 0.1 -4.61 ± 0.02
ΔH = -46.6 ± 2.3 -11.14 ± 0.55
-TΔS = 27.2 ± 2.5 6.5 ± 0.6
J mol-1 K-1 cal mol-1 K-1
ΔS = -91.2 ± 8.4 -21.8 ± 2.0
Comment
Bromide ions are the counter ions.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: Microcal VP-ITC
Molecule: syringe
Partner: cell
Cofactor: cell
Ninjection = 28
Vinjection = 10.0 𝜇L
Vinit = 5.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 50 mM acetate pH-4.75
Solvents water
Additives acetic acid
Sodium acetate
Source of Concentration
Total concentration 50.0 mM
pH 4.75
Please find here information about the dataset this interaction is part of.
Citation:

Z. Huang, K. Qin, G. Deng, G. Wu, Y. Bai, J. Xu, Z. Wang, Z. Yu, O. A. Scherman, X. Zhang, SupraBank 2024, Supramolecular Chemistry of Cucurbiturils: Tuning Cooperativity with Multiple Noncovalent Interactions from Positive to Negative (dataset). https://doi.org/10.34804/supra.20240423552

Link: https://doi.org/10.34804/supra.20240423552
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Z. Huang, K. Qin, G. Deng, G. Wu, Y. Bai, J.-F. Xu, Z. Wang, Z. Yu, O. A. Scherman, X. Zhang, Langmuir 2016, 32, 12352–12360.

Link: https://doi.org/10.1021/acs.langmuir.6b01709
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of N-benzyl-N,N-dimethylbutan-1-aminium (0.008333333333333333 M) and CB8 (0 — 0.016666666666666666 M).