Design of Antagonists for Bacterial Lectin (BC2L-C) by Molecular Modeling

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Design of Antagonists for Bacterial Lectin (BC2L-C) by Molecular Modeling

Kanhaya Lal 1 , Rafael Bermeo Malo 2 , Laura Belvisi 1 , Anna Bernardi 1 , Anne Imberty 2 , Annabelle Varrot 2

1 Universita' degli Studi di Milano, Dipartimento di Chimica,via Golgi 19, Milano, Italy, 2 Molecular Glycobiology, CERMAV-CNRS, BP53, 38041 , Grenoble, France

The aim of this study is to design high-affinity ligands for BC2L-C super lectin with fucose and mannose-specific N- and C-terminal domains expressed in the opportunistic pathogen Burkholderia cenocepacia. The X-ray crystal structure of the fucose-specific N-terminal domain of the lectin was used for the virtual screening of small fragment libraries in the vicinity of the Fuc-binding site. This procedure identified two regions, ‘X’ and ‘Y’ (Figure 1) that were most likely to host potential hits. The results were analysed with the main objective to detect suitable fragments which could be connected to the fucose core to obtain high-affinity ligands. The identified hits will be validated using a series of biophysical techniques. Finally, structure-based approaches will be used for the elaboration of selected fragments into high-affinity ligands.

Figure1. X and Y regions near fucose binding site were identified as suitable for binding small-molecule fragments in the virtual screening of the Maybridge library.

Šulák, O.; Cioci, G.; Lameignere, E.; Balloy, V.; Round, A.; Gutsche, I.; Malinovska, L.; Chignard, M.; Kosma, P.; Aubert, D. F.; Marolda, C. L.; Valvano, M. A.; Wimmerova, M.; Imberty, A. PLoS Pathog. 2011, 7(9): e1002238.

Šulák, O.; Cioci, G.; Delia, M.; Lahmann, M.; Varrot, A.; Imberty, A.; Wimmerova, M. Structure 2010, 18, 59-72.

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