Interaction

uncurated

Interaction Scheme

Molecule

Rocuronium
Rocuronium

Host

Sp5a %282%29
sP5A

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.22⋅105 ± 1.60⋅104 M-1
Kd =
logKa = 5.63 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -32.11 ± 0.09 -7.67 ± 0.02
ΔH = -56.07 ± 0.34 -13.4 ± 0.08
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Buffer System 20 mM phosphate pH-7.4
Solvents water
Additives Sodium dihydrog... 20.0 mM
Source of Concentration
Total concentration 20.0 mM
pH 7.4
Please find here information about the dataset this interaction is part of.
Citation:

W. Xue, P. Zavalij, L. Isaacs, SupraBank 2021, Pillar[ n ]MaxQ: A New High Affinity Host Family for Sequestration in Water (dataset). https://doi.org/10.34804/supra.2021092890

Link: https://doi.org/10.34804/supra.2021092890
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

W. Xue, P. Y. Zavalij, L. Isaacs, Angew. Chem. Int. Ed. 2020, 59, 13313–13319.

Link: https://doi.org/10.1002/anie.202005902
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Rocuronium (4.739336492890995e-05 M) and sP5A (0 — 9.47867298578199e-05 M).