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Figure 3 | Journal of Cheminformatics

Figure 3

From: A tandem regression-outlier analysis of a ligand cellular system for key structural modifications around ligand binding

Figure 3

Illustration of the top-ranked ES symbols ssO, aaO, and aaN. Around a bound structure of 1K47 ligand (PDB: 1k47), the important ES symbol ssO can detect the key interaction between 1K74 ligand ether oxygen and Cys285 side-chain sulfur (3.63 Å) or Met364 sulfur (4.87 Å). Another key ES symbol, aaO, detects the key interactions between 1K74 ligand oxazole oxygen and Cys285 side-chain sulfur (3.61 Å). Here we also measured the distance (4.95 Å) between oxazole nitrogen (aaN) and Leu340 backbone oxygen.

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