A supramolecular system that strictly follows the binding mechanism of conformational selection

Liu-Pan Yang, Li Zhang, Mao Quan, Jas S. Ward, Yan-Long Ma, Hang Zhou, Kari Rissanen and Wei Jiang ()
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Liu-Pan Yang: Southern University of Science and Technology
Li Zhang: Southern University of Science and Technology
Mao Quan: Southern University of Science and Technology
Jas S. Ward: University of Jyvaskyla
Yan-Long Ma: Southern University of Science and Technology
Hang Zhou: Southern University of Science and Technology
Kari Rissanen: University of Jyvaskyla
Wei Jiang: Southern University of Science and Technology

Nature Communications, 2020, vol. 11, issue 1, 1-9

Abstract: Abstract Induced fit and conformational selection are two dominant binding mechanisms in biology. Although induced fit has been widely accepted by supramolecular chemists, conformational selection is rarely studied with synthetic systems. In the present research, we report a macrocyclic host whose binding mechanism is unambiguously assigned to conformational selection. The kinetic and thermodynamic aspects of this system are studied in great detail. It reveals that the kinetic equation commonly used for conformational selection is strictly followed here. In addition, two mathematical models are developed to determine the association constants of the same guest to the two host conformations. A “conformational selectivity factor” is defined to quantify the fidelity of conformational selection. Many details about the kinetic and thermodynamic aspects of conformational selection are revealed by this synthetic system. The conclusion and the mathematical models reported here should be helpful in understanding complex molecular recognition in both biological and synthetic systems.

Date: 2020
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DOI: 10.1038/s41467-020-16534-9

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