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In silico Study on Binding Specificities of Cellular Retinol Binding Protein and Its Q108R Mutant

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Abstract

Cellular retinol binding proteins (CRBPs) are industrially important lipocalin proteins which can be potential targets for drug development, scaffold engineering, and biosensor development. The introduction of Q108R site-directed mutagenesis in this protein changes the ligand-binding specificities, but its structural effect is still unclear. In this study, the ligand-binding modes of CRBP and its Q108R mutant were studied by molecular docking approach. The specific interaction between the terminal functional groups of retinoids and 108th residue of the protein was determined to be conserved in the ligand-binding complexes, but the interaction patterns of non-binding complexes were identified to be significantly different from those of binding complexes. These results suggest that the specific interaction between 108 Q or R residue of CRBP(I) and terminal functional group of retinoid may be crucial in the formation of stable ligand conformation in the binding site.

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Acknowledgments

This work was supported by a 2-Year Research Grant of Pusan National University.

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  1. Department of Chemical and Biomolecular Engineering, Pusan National University, Busan, 46241, Korea

    Hyeona Kang, Dinesh Kumar Sriramulu & Sun-Gu Lee

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  1. Hyeona Kang
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  2. Dinesh Kumar Sriramulu
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Correspondence to Sun-Gu Lee.

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Kang, H., Sriramulu, D.K. & Lee, SG. In silico Study on Binding Specificities of Cellular Retinol Binding Protein and Its Q108R Mutant. Biotechnol Bioproc E 27, 126–134 (2022). https://doi.org/10.1007/s12257-021-0112-3

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  • DOI: https://doi.org/10.1007/s12257-021-0112-3

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