Interaction

curated

Interaction Scheme

Molecule

Untitled
(2S)-2-((2S)-2-((2S)-2-(2-((3R)-2-amino-3-hydro...

c = 0.0 — 55.0 µM

Host

Cb7
CB7

c = 5.0 µM

Indicator

Ao hcl
AO HCl

c = 0.5 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3500.0 ± 525.0 M-1
Kd =
logKa = 3.54 ± 0.07
T 37.0 °C ≈ 310 K
Energy kJ mol-1 kcal mol-1
ΔG = -21.04 ± 0.37 -5.03 ± 0.09
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Fluorescence
𝛌ex = 485.0 nm
𝛌em = 510.0 nm
Detailed information about the solvation.
Solvent System Buffer System 10 mM ammonium phosphate pH-7.2
Solvents water 100.0 %
Additives Ammonium dihydr... 10.0 mM
Source of Concentration estimated
Total concentration 10.0 mM
pH 7.2
Please find here information about the dataset this interaction is part of.
Citation:

W. M. Nau, A. R. Urbach, V. Ramalingam, G. Ghale, SupraBank 2024, Determining Protease Substrate Selectivity and Inhibition by Label-Free Supramolecular Tandem Enzyme Assays (dataset). https://doi.org/10.34804/supra.20210928160

Link: https://doi.org/10.34804/supra.20210928160
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

G. Ghale, V. Ramalingam, A. R. Urbach, W. M. Nau, J. Am. Chem. Soc. 2011, 133, 7528–7535.

Link: https://doi.org/10.1021/ja2013467
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of (2S)-2-((2S)-2-((2S)-2-(2-((3R)-2-amino-3-hydroxybutanamido)acetamido)propanamido)-3-phenylpropanamido)-4-methylpentanamide (0.005714285714285714 M) and CB7 (0 — 0.011428571428571429 M).