Interaction

curated

Interaction Scheme

Molecule

N acetyl l tryptophan
N-Acetyl-L-Trp

c = 1000.0 µM

Host

1 5 %28carbamoylmethyl isopropyl carbamoyl%29 1h pyrrole 2 ylcarbonyl guanidinium
1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-p...

c = 0.0 — 5000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1145.0 ± 114.5 M-1
Kd =
logKa = 3.06 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -17.46 ± 0.25 -4.17 ± 0.06
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 DMSO-d6 60.0 %
water 40.0 %
water
Please find here information about the dataset this interaction is part of.
Citation:

C. Schmuck, SupraBank 2024, Carboxylate Binding by 2-(Guanidiniocarbonyl)pyrrole Receptors in Aqueous Solvents: Improving the Binding Properties of Guanidinium Cations through Additional Hydrogen Bonds (dataset). https://doi.org/10.34804/supra.20210928209

Link: https://doi.org/10.34804/supra.20210928209
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Link: https://doi.org/10.1002/(SICI)1521-3765(20000218)6:4%3C709::AID-CHEM709%3E3.0.CO;2-6
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of N-Acetyl-L-Trp (0.017467248908296942 M) and 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium (0 — 0.034934497816593885 M).