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Dynamic Combinatorial Chemistry to Identify Binders of ThiT, an S‐Component of the Energy‐Coupling Factor Transporter for Thiamine

Abstract

We applied dynamic combinatorial chemistry (DCC) to identify ligands of ThiT, the S‐component of the energy‐coupling factor (ECF) transporter for thiamine in Lactococcus lactis. We used a pre‐equilibrated dynamic combinatorial library (DCL) and saturation‐transfer difference (STD) NMR spectroscopy to identify ligands of ThiT. This is the first report in which DCC is used for fragment growing to an ill‐defined pocket, and one of the first reports for its application with an integral membrane protein as target.

Dynamic tools for moving targets: We applied dynamic combinatorial chemistry and saturation‐transfer difference 1H NMR spectroscopy with detergent to identify binders of the energy‐coupling factor transporter for thiamine that target the flexible pocket of this transmembrane protein. This is the first report in which DCC is used for fragment growing to an ill‐defined pocket, and one of the first reports for its application with an integral membrane protein as target.

Authors:   Leticia Monjas, Lotteke J. Y. M. Swier, Inda Setyawati, Dirk Jan Slotboom, Anna Katharina Herta Hirsch; Leticia Monjas, Lotteke J. Y. M. Swier, Inda Setyawati, Dirk J. Slotboom, Anna K. H. Hirsch
Journal:   ChemMedChem
Volume:   12
edition:   20
Year:   2017
Pages:   1693
DOI:   10.1002/cmdc.201700440
Publication date:   06-Oct-2017
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