Interaction Scheme

Molecule

Trp gly gly

Trp-Gly-Gly

c = 1000.0 — 2000.0 µM

Host

Cb8

CB8

c = 100.0 µM

Cofactor

Methyl viologen

Methyl viologen

c = 100.0 µM

Stoichiometry

1

:

1

:

1

Binding Properties

Ka = M-1
Kd =
logKa = 5.11 ± 0.02
T= 27.0 °C 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -29.39 ± 0.12 -7.02 ± 0.03
ΔH = -61.9 ± 1.0 -14.79 ± 0.24
-TΔS = 32.7 ± 1.3 7.82 ± 0.31
J mol-1 K-1 cal mol-1 K-1
ΔS = -108.9 ± 4.3 -26.0 ± 1.0

Determination Specification

Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Cofactor: syringe
Reference: M. E. Bush, N. D. Bouley, A. R. Urbach, J. Am. Chem. Soc. 2005, 127, 14511–14517.
Link: https://doi.org/10.1021/ja0548440
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Solvation Properties

Solvent System Buffer System 10 mM phosphate pH-7.0
Solvents water
Additives Disodium phosph... 5.8 mM
Sodium dihydro... 4.2 mM
Total concentration 10.0 mM
pH 7.0

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Trp-Gly-Gly (0.00015384615384615385 M) and CB8 (0 — 0.0003076923076923077 M).