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. 2024 Jul 14;300(8):107573. doi: 10.1016/j.jbc.2024.107573

Figure 7.

Figure 7

Computational studies for Gal-12-3-FL complexes.A and B, homology model structures for the (A) N-terminal and (B) C-terminal domains of human Gal-12. Gal-12 CRDs are presented in new cartoon representation and essential conserved residues from the ligand binding groove are shown in licorice. C, MD simulations of the Gal-12N-3-FL complex. Gal-12 CRDs are depicted in new cartoon representation, and 3-FL in licorice. Key HB interactions were obtained by MD simulations. Bar graphs show frequency of hydrogen bonds considering HB donors and HB acceptors separated by “-”. Nonconserved amino acid residues are shown in bold. 3-FL, 3-fucosyllactose; HB, hydrogen bond; CRD, carbohydrate recognition domain; MD, molecular dynamics.