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[Preprint]. 2023 Mar 24:2023.03.22.533829. [Version 1] doi: 10.1101/2023.03.22.533829

Figure 4: The AtomNet PoseRanker neural network predicts that poses found at the flap-hinge interface are more crystal-like.

Figure 4:

A) A PPM1D AlphaFold structure colored by the frequency with which residues participate in high-quality poses indicates that residues needed for high-quality poses are found at the flap-hinge interface. Residues in dark red most frequently contact the GSK2830371 compound in its high-quality poses. High-quality poses were those poses that received a PoseRanker score of 0.5 or higher. A contact was defined when a ligand heavy atom was within 4 Å of a protein heavy atom. B) The MSM-weighted AtomNet PoseRanker (ANPR) predictions across different binding sites show that the flap-hinge interface receives higher ANPR scores. Each point represents a different CAA compound. When there were multiple poses in one of the binding site categories, we selected the pose with the highest ANPR score. We defined the hinge as residues 150–166 and the flap as residues 219–295.