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. 2021 Dec 2;23(3):e202100563. doi: 10.1002/cbic.202100563

Figure 1.

Figure 1

Rationale for targeting the central pocket in LecA: (A) Co‐crystal structure showing the tetramer of LecA in complex with galactose (PDB: 1OKO). (B) Side view of one of the two adjacent dimers of LecA with the identified cavity (solid surface) between the two monomers defined as central pocket. The divalent ligand (PDB: 4CP9) reported by Winssinger et al. [29] is represented as sticks in electron density and is pointing towards the central pocket. (C) Structure of the divalent LecA ligand. [29] and the structural motif studied in this work highlighted in red. (D) Top view of the surface of one LecA dimer showing the cavity between the two monomers (PDB: 4LKE). The entrance of this cavity is polar due to the presence of Gln40, Lys41, Asp47, Arg48 and Glu49 and the interior is hydrophobic due to residues Trp33 and Trp42. Calcium ions in the carbohydrate binding sites are shown as green spheres.