Fig 1.
3D-Interaction diagram of (a) GDP-fucose, (b) N-acetyllactosamine, indicating non-covalent interactions with conserved residues of FUT2 (black dotted lines: hydrogen bonds, cyan dotted lines: π-π stacking interactions).
Fig 2.
3D-Docked poses of enalaprilat dehydrate (1) in the (a) donor, and (b) acceptor domains of FUT2 (Black dotted lines: hydrogen bonds, cyan dotted lines: π-π stacking interactions).
Fig 3.
3D-Docked poses of ibuprofen (2) in the (a) donor, and (b) acceptor domains of FUT2 (Black dotted lines: hydrogen bonds, dark green dotted lines: π cationic interactions, light green: salt bridge).
Fig 4.
3D-Docked poses of ascorbic acid (3) in the (a) donor, and (b) acceptor domains of FUT2 (Black dotted lines: hydrogen bonds, light green: salt bridge).
Fig 5.
3D-Docked poses of acarbose (4) in the (a) donor, and (b) acceptor domains of FUT2 (Black dotted lines: hydrogen bonds, light green: salt bridge).
Fig 6.
3D-Docked poses of ceftriaxone sodium (5) in the (a) donor, and (b) acceptor domains of FUT2 (Black dotted lines: hydrogen bonds, light green: salt bridge, red: aromatic hydrogen bonds).
Fig 7.
(A) Reference 1H-NMR spectrum of enalaprilat dehydrate (1). (B) Difference spectrum (STD-NMR) of enalaprilat dihydrate with FUT2.
Fig 8.
(A) Reference 1H-NMR spectrum of ibuprofen (2). (B) Difference spectrum (STD-NMR) of ibuprofen with FUT2. (*) = Solvent peak.
Fig 9.
(A) Reference 1H-NMR spectrum of ascorbic acid (3). (B) Difference spectrum (STD-NMR) of ascorbic acid (3) with FUT2.
Fig 10.
(A) Reference 1H-NMR spectrum of acarbose (4). (B) Difference spectrum (STD-NMR) of acarbose. with FUT2.
Fig 11.
(A) Reference 1H-NMR spectrum of ceftriaxone sodium (5). (B) Difference spectrum (STD-NMR) of ceftriaxone sodium with FUT2.
Fig 12.
The molecular dynamics trajectories of enalaprilat dihydrate with proteins acceptor (a, c, e, g) and donor binding sites (b, d, f, h). (a, b) Protein-ligand RMSD (c, d) Protein RMSF (e, f) Ligand RMSF, (g, h) Protein-ligand interaction histogram.
Fig 13.
The molecular dynamics trajectories of ibuprofen (2) with protein acceptor (a, c, e, g) and donor binding sites (b, d, f, h). (a, b) Protein-ligand RMSD (c, d) Protein RMSF (e, f) Ligand RMSF, (g, h) Protein-ligand interactions histogram.
Fig 14.
The molecular dynamics trajectories of ascorbic acid with protein acceptor (a, c, e, g) and donor binding sites (b, d, f, h). (a, b) Protein-ligand RMSD (c, d) Protein RMSF (e, f) Ligand RMSF (g, h) Protein-ligand interaction histogram.
Fig 15.
The molecular dynamics trajectories of acarbose (4) with protein acceptor (a, c, e, g) and donor binding sites (b, d, f, h). (a, b) Protein-ligand RMSD (c, d) Protein RMSF (e, f) Ligand RMSF, (g, h) Protein-ligand interaction histogram.
Fig 16.
The molecular dynamics trajectories of ceftriaxone sodium with protein acceptor (a, c, e, g) and donor binding sites (b, d, f, h). (a, b) Protein-ligand RMSD (c, d) Protein RMSF (e, f) Ligand RMSF, (g, h) Protein-ligand interaction histogram.