Interaction

curated

Interaction Scheme

Molecule

Carbenicillin
(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-...

Host

Syn aminenaphthotube
syn amine naphthotube

c = 50.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.74⋅105 ± 3.10⋅104 M-1
Kd =
logKa = 5.57 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -31.81 ± 0.21 -7.6 ± 0.05
ΔH = -31.2 ± 2.7 -7.46 ± 0.65
-TΔS = -0.6 ± 2.6 -0.14 ± 0.62
J mol-1 K-1 cal mol-1 K-1
ΔS = 2.0 ± 8.7 0.5 ± 2.1
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: VP-ITC
Molecule: syringe
cpartner = 50.0 𝜇M    cell
Detailed information about the solvation.
Solvent System Buffer System 50mM acetate buffer
Solvents water
Source of Concentration
Total concentration 50.0 mM
pH 5.8
Please find here information about the dataset this interaction is part of.
Citation:

H. Yao, H. Ke, W. Jiang, X. Huang, X. Wang, M. Quan, SupraBank 2024, Biomimetic Recognition and Optical Sensing of Carboxylic Acids in Water by Using a Buried Salt Bridge and the Hydrophobic Effect (dataset). https://doi.org/10.34804/supra.20230720484

Link: https://doi.org/10.34804/supra.20230720484
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

X. Huang, X. Wang, M. Quan, H. Yao, H. Ke, W. Jiang, Angew. Chem. Int. Ed. 2020, 60, 1929–1935.

Link: https://doi.org/doi.org/10.1002/anie.202012467

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (5.3475935828877e-05 M) and syn amine naphthotube (0 — 0.000106951871657754 M).