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. 2022 Mar 30;23(10):e202200076. doi: 10.1002/cbic.202200076

Figure 3.

Figure 3

Interaction between h‐CD22 and analogue 1 by molecular modelling. a) 3D model derived by docking and MD simulations for the analogue 1 bound to h‐CD22 (PDB ID: 5VKM). The representative frame of the most populated MD cluster, obtained by Kmeans algorithm, was considered to depict the complex. b) Superimposition of the previously obtained X‐ray complex of h‐CD22/6’sialyllactose (6’SL) and the analogue 1 bound model. c) Two‐dimensional plots representing the interactions between the analogue 1 and the binding site residues of h‐CD22.