Interaction

curated

Interaction Scheme

Molecule

Bromide
Br-

c ≈ 0.0 — 804.0 µM

Host

Carboxyprop bu1
Dodecakis(3‐carboxypropyl)bambus[6]uril

c = 1000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 360.0 ± 10.0 M-1
Kd =
logKa = 2.56 ± 0.01
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -14.84 ± 0.07 -3.55 ± 0.02
ΔH = -40.9 ± 0.6 -9.78 ± 0.14
-TΔS = 26.1 6.24
J mol-1 K-1 cal mol-1 K-1
ΔS = -86.1 -20.6
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MircoCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 4020.0 𝜇M    syringe
cpartner = 1000.0 𝜇M    cell
Vinjection = 10.0 𝜇L
Vinit = 10.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 30 mM phosphate pH-7.2
Solvents water
Additives dihydrogen phos...
hydrogenphosphate
Source of Concentration estimated
Total concentration 30.0 mM
pH 7.2
Please find here information about the dataset this interaction is part of.
Citation:

V. Havel, V. Sindelar, M. Babiak, SupraBank 2024, Modulation of Bambusuril Anion Affinity in Water (dataset). https://doi.org/10.34804/supra.20210928363

Link: https://doi.org/10.34804/supra.20210928363
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

V. Havel, M. Babiak, V. Sindelar, Chem. Eur. J. 2017, 23, 8963–8968.

Link: https://doi.org/10.1002/chem.201701316
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Br- (0.05555555555555555 M) and Dodecakis(3‐carboxypropyl)bambus[6]uril (0 — 0.1111111111111111 M).