Interaction

curated

Interaction Scheme

Molecule

Untitled
N-Acetyl-L-aspartic acid

c = 0.0 — 15000.0 µM

Host

%28s%29 n diaminomethylcarbamoyl 1h pyrrol 2 yl methyl 3 methoxy 3 oxopropane 1 2 diaminium
(S)-N-diaminomethylcarbamoyl-1H-pyrrol-2-yl-met...

c = 1500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 480.0 M-1
Kd =
logKa = 2.68
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -15.3 -3.66
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water 90.0 %
dimethyl sulfoxide 10.0 %
Please find here information about the dataset this interaction is part of.
Citation:

C. Schmuck, L. Geiger, SupraBank 2024, Efficient Complexation of N-Acetyl Amino Acid Carboxylates in Water by an Artificial Receptor:  Unexpected Cooperativity in the Binding of Glutamate but Not Aspartate (dataset). https://doi.org/10.34804/supra.20210928345

Link: https://doi.org/10.34804/supra.20210928345
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

C. Schmuck, L. Geiger, J. Am. Chem. Soc. 2005, 127, 10486–10487.

Link: https://doi.org/10.1021/ja052699k
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of N-Acetyl-L-aspartic acid (0.041666666666666664 M) and (S)-N-diaminomethylcarbamoyl-1H-pyrrol-2-yl-methyl-3-methoxy-3-oxopropane-1,2-diaminium (0 — 0.08333333333333333 M).