A supramolecular system that strictly follows the binding mechanism of conformational selection
Yang, L.-P., Zhang, L., Quan, M., Ward, J. S., Ma, Y.-L., Zhou, H., Rissanen, K., & Jiang, W. (2020). A supramolecular system that strictly follows the binding mechanism of conformational selection. Nature Communications, 11, 2740. https://doi.org/10.1038/s41467-020-16534-9
Published inNature Communications
© The Authors 2020
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. ...
PublisherNature Publishing Group
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Additional information about fundingThis research was financially supported by the National Natural Science Foundation of China (Nos. 21772083, 21822104), the Shenzhen Science and Technology Innovation Committee (KQJSCX20170728162528382, JCYJ20180504165810828), the Shenzhen Nobel Prize Scientists Laboratory Project (C17213101), Guangdong Provincial Key Laboratory of Catalysis (No. 2020B121201002), and the University of Jyväskylä. W.J. acknowledges Shenzhen Education Bureau for the support of “Pengcheng Scholar”. The DFT calculations were supported by the Center for Computational Science and Engineering of SUSTech. We are grateful to the technical support from SUSTech-CRF. ...
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