Interaction

curated

Interaction Scheme

Molecule

2npch2imidme
2NpCH2ImidMe

c = 0.0 — 162.68 µM

Host

Cb8
CB8

c = 40.0 µM

Cofactor

2npch2imidme
2NpCH2ImidMe

c = 0.0 — 113.88 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.00⋅104 ± 3000.0 M-1
Kd =
logKa = 4.6 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -26.27 ± 0.19 -6.28 ± 0.05
Comment
homoternary complex. K1 and K2 fitted from the same isotherm (titration of guest to host)
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
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 1000.0 𝜇M    syringe
cpartner = 40.0 𝜇M    cell
ccofactor = 700.0 𝜇M    syringe
Ninjection = 28
Vinjection = 10.0 𝜇L
Vinit = 2.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-7
Solvents water
Additives Sodium dihydrog...
Disodium hydrog...
Source of Concentration
Total concentration 10.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

O. A. Scherman, F. Biedermann, D. Jiao, F. Tian, SupraBank 2024, A Systems Approach to Controlling Supramolecular Architecture and Emergent Solution Properties via Host−Guest Complexation in Water (dataset). https://doi.org/10.34804/supra.20220629452

Link: https://doi.org/10.34804/supra.20220629452
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

D. Jiao, F. Biedermann, F. Tian, O. A. Scherman, J. Am. Chem. Soc. 2010, 132, 15734–15743.

Link: https://doi.org/10.1021/ja106716j
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 2NpCH2ImidMe (0.0005 M) and CB8 (0 — 0.001 M).