Interaction

curated

Interaction Scheme

Molecule

Gafkggy
GAFKGGY

Host

Cb8
CB8

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.00⋅105 ± 1.00⋅104 M-1
Kd =
logKa = 5.0 ± 0.04
T 27.0 °C ≈ 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -28.73 ± 0.25 -6.87 ± 0.06
ΔH = -45.2 ± 1.3 -10.8 ± 0.31
-TΔS = 17.0 ± 0.8 4.06 ± 0.19
J mol-1 K-1 cal mol-1 K-1
ΔS = -56.6 ± 2.7 -13.5 ± 0.6
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-7.0
Solvents water
Additives Sodium dihydrog... 10.0 mM
Sodium hydroxide
Source of Concentration
Total concentration 10.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

P. Suating, C. W. Bielawski, A. Urbach, L. B. Kimberly, M. Ewe, S. L. Chang, J. M. Fontenot, P. R. Sultane, D. A. Decato, O. Berryman, A. Taylor, SupraBank 2024, Cucurbit[8]uril Binds Nonterminal Dipeptide Sites with High Affinity and Induces a Type II β-Turn (dataset). https://doi.org/10.34804/supra.20240228509

Link: https://doi.org/10.34804/supra.20240228509
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

P. Suating, L. B. Kimberly, M. B. Ewe, S. L. Chang, J. M. Fontenot, P. R. Sultane, C. W. Bielawski, D. A. Decato, O. B. Berryman, A. B. Taylor, et al., J. Am. Chem. Soc. 2024, DOI 10.1021/jacs.3c14045.

Link: https://doi.org/10.1021/jacs.3c14045
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of GAFKGGY (0.0002 M) and CB8 (0 — 0.0004 M).