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. 2023 Sep 9;21:4589–4612. doi: 10.1016/j.csbj.2023.09.003

Fig. 5.

Fig. 5

AutoDock VINA prediction of correct x-ray crystallographic pose for BOS-318. [A] View of PDB 7QY0 x-ray crystallographic model (dusty-blue carbon atoms) with bound BOS-318 superimposed onto PDB 7QY0 model (maroon carbon atoms) with docked BOS-318. The overall per-object RMSD for the superimposed models was 1.0597 Å. [B] Superimposition of the BOS-318 x-ray crystallographic pose from 7LCU (dusty blue carbons) against the docked pose for 7QY0 (maroon carbons). The per-atom RMSD for the superimposed ligand couple was 0.3231 Å.