Interaction

curated

Interaction Scheme

Molecule

Pyr5kpegome
1Pyr-5kPEGOMe

c = 0.0 — 207.09 µM

Host

Cb8
CB8

c = 100.0 µM

Cofactor

Methyl viologen
Methyl viologen

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.30⋅104 ± 1.00⋅104 M-1
Kd =
logKa = 4.63 ± 0.1
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -26.45 ± 0.59 -6.32 ± 0.14
ΔH = -67.1 ± 1.5 -16.04 ± 0.36
-TΔS = 40.8 ± 2.0 9.75 ± 0.48
J mol-1 K-1 cal mol-1 K-1
ΔS = -136.8 ± 6.7 -32.7 ± 1.6
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 = 1200.0 𝜇M    syringe
cpartner = 100.0 𝜇M    cell
ccofactor = 100.0 𝜇M    cell
Ninjection = 30
Vinjection = 10.0 𝜇L
Vinit = 2.0 𝜇L
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

O. Scherman, F. Biedermann, J. del Barrio, E. Appel, D. Hoogland, M. D. Driscoll, S. Hay, D. J. Wales, SupraBank 2024, Decoupled Associative and Dissociative Processes in Strong yet Highly Dynamic Host–Guest Complexes (dataset). https://doi.org/10.34804/supra.20220701456

Link: https://doi.org/10.34804/supra.20220701456
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

E. A. Appel, F. Biedermann, D. Hoogland, J. del Barrio, M. D. Driscoll, S. Hay, D. J. Wales, O. A. Scherman, J. Am. Chem. Soc. 2017, 139, 12985–12993.

Link: https://doi.org/10.1021/jacs.7b04821
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1Pyr-5kPEGOMe (0.00046511627906976747 M) and CB8 (0 — 0.0009302325581395349 M).