Interaction Scheme

Molecule

L his
L-His

Host

Cb7
CB7

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2400.0 ± 500.0 M-1
Kd =
logKa = 3.38 ± 0.09
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -19.29 ± 0.52 -4.61 ± 0.12
ΔH = -17.1 ± 0.5 -4.09 ± 0.12
-TΔS = -2.1 ± 0.5 -0.5 ± 0.12
J mol-1 K-1 cal mol-1 K-1
ΔS = 7.0 ± 1.7 1.7 ± 0.4
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 phosphate pH-2 with sodium
Solvents water
Additives sodium ion 6.0 mM
Phosphoric acid
Source of Concentration
Total concentration 6.0 mM
pH 2.0
Please find here information about the dataset this interaction is part of.
Citation:

K. Kim, J. W. Lee, H. H. L. Lee, Y. H. Ko, H. I. Kim, SupraBank 2024, Deciphering the Specific High-Affinity Binding of Cucurbit[7]uril to Amino Acids in Water (dataset). https://doi.org/10.34804/supra.2021092873

Link: https://doi.org/10.34804/supra.2021092873
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. W. Lee, H. H. L. Lee, Y. H. Ko, K. Kim, H. I. Kim, J. Phys. Chem. B 2015, 119, 4628–4636.

Link: https://doi.org/10.1021/acs.jpcb.5b00743
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of L-His (0.008333333333333333 M) and CB7 (0 — 0.016666666666666666 M).