Ligand Discovery for the Alanine-Serine-Cysteine Transporter (ASCT2, SLC1A5) from Homology Modeling and Virtual Screening
Fig 4
Ligand binding mode for the ASCT2 occluded conformation model reveals key residues for substrate binding.
Predicted binding modes of selected known ligands (A-B) and ligands identified in this study (C-F). The backbone atoms of the ASCT2 binding site are visualized in gray cartoon; sidechain atoms of key residues are illustrated with gray lines and ligands are displayed as cyan sticks, with oxygen, nitrogen, and hydrogen atoms in red, blue, and white, respectively; hydrogen bonds between the small molecules and ASCT2 (involving residues Phe407, Gly448, Pro446, Ile445, Ser353, Thr468, Asn471) are displayed as dotted gray lines. The small molecule ligands are Threonine (A), 2-amino-3-(propionyloxy)propionic acid (B), aminooxetane-3-carboxylate (C), cis-3-hydroxyproline (D), acivicin (E), and L-DOPS (F).