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. 2017 Jan 24;7:41266. doi: 10.1038/srep41266

Figure 3. Constituents of putative binding pocket.

Figure 3

(a) Clustering of different docking poses (n = 100) of AST-C on CamAlstR-C showed six different regions four of which were on the extracellular region. (b) Interacting residues of the most probable binding pocket were obtained from LIGPLOT. 3D structure of the binding pocket (c) with and (d) without the ligand was composed of ECL2 (red), ECL3 (green) and N-terminal loops (pink). (e) Molecular dynamic simulations for 10 ns for the ligand and the receptor showed that the RMSD reached a maximum of 4.5 and 5.5 Å, respectively.