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Figure 6
General classification of ligand-binding sites of the lactoglobulin dimer. (a) presents a superposition onto the BLG dimer frame of the ligands from the FAF–DSM structure, the BLG–VD3 complex (PDB entry 2gj5; VD3 and its symmetry-related copy VD3′), the I56–TET complex (PDB entry 7b8f) and the BLG–SDS complex (PDB entry 7kp5). (b), (c) and (d) present ligand-binding sites located outside the β-barrel (for the BLG molecule shown in different orientations). These sites are mapped onto the BLG dimer structure, with a detailed description given in Supplementary Table S3. Color codes: salmon, β-barrel interior, primary site; yellow, site at the C-terminal cavity; cyan, β-barrel entrance; violet, α/β groove; brown, Trp19 region; orange, external β-barrel side; magenta, dimer interface, subsite_1; blue, dimer interface, subsite_2. Subsite_2 partially overlaps with the Trp19 region (brown) and α/β groove (violet) and was omitted from (b), (c) and (d) for clarity.

Volume 9| Part 3| May 2022| Pages 386-398
ISSN: 2052-2525