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Selective binding of choline by a phosphate-coordination-based triple helicate featuring an aromatic box

C. Jia, W. Zuo, D. Yang, Y. Chen, L. Cao, R. Custelcean, J. Hostaš, P. Hobza, R. Glaser, YY. Wang, XJ. Yang, B. Wu,

. 2017 ; 8 (1) : 938. [pub] 20171016

Language English Country Great Britain

Document type Journal Article, Research Support, Non-U.S. Gov't, Research Support, U.S. Gov't, Non-P.H.S.

Persistent link   https://www.medvik.cz/link/bmc18010300

In nature, proteins have evolved sophisticated cavities tailored for capturing target guests selectively among competitors of similar size, shape, and charge. The fundamental principles guiding the molecular recognition, such as self-assembly and complementarity, have inspired the development of biomimetic receptors. In the current work, we report a self-assembled triple anion helicate (host 2) featuring a cavity resembling that of the choline-binding protein ChoX, as revealed by crystal and density functional theory (DFT)-optimized structures, which binds choline in a unique dual-site-binding mode. This similarity in structure leads to a similarly high selectivity of host 2 for choline over its derivatives, as demonstrated by the NMR and fluorescence competition experiments. Furthermore, host 2 is able to act as a fluorescence displacement sensor for discriminating choline, acetylcholine, L-carnitine, and glycine betaine effectively.The choline-binding protein ChoX exhibits a synergistic dual-site binding mode that allows it to discriminate choline over structural analogues. Here, the authors design a biomimetic triple anion helicate receptor whose selectivity for choline arises from a similar binding mechanism.

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$a Zuo, Wei $u Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, 710069, Xi'an, China.
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$a Yang, Dong $u Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, 710069, Xi'an, China.
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$a Chen, Yanming $u Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, 710069, Xi'an, China.
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$a Cao, Liping $u Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, 710069, Xi'an, China.
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$a Custelcean, Radu $u Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6119, USA.
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$a Hostaš, Jiří $u Institute of Organic Chemistry and Biochemistry, 16010, Prague 6, Czech Republic. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Albertov 6, 12843, Czech Republic.
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$a Hobza, Pavel $u Institute of Organic Chemistry and Biochemistry, 16010, Prague 6, Czech Republic. Department of Physical Chemistry, Regional Centre of Advanced Technologies and Materials, Palacký University, 77146, Olomouc, Czech Republic.
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$a Glaser, Robert $u Department of Chemistry, Ben-Gurion University of the Negev, 84105, Beer-Sheva, Israel.
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$a Wang, Yao-Yu $u Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, 710069, Xi'an, China.
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$a Yang, Xiao-Juan $u Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, 710069, Xi'an, China.
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$a Wu, Biao $u Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, 710069, Xi'an, China. wubiao@nwu.edu.cn.
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