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Figure 2 | Journal of Cheminformatics

Figure 2

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

Figure 2

Illustration of the top-ranked ES symbols, ssO and sssN. Around the bound structure of rosiglitazone (PDB: 2PRG), the ES symbol ssO can detect the key interaction between rosiglitazone ether oxygen and the two sulfurs of Cys285 (3.79 Å) and Met364 (4.70 Å). Another important ES symbol, sssN, detects the key interaction between rosiglitazone trialkylamine nitrogen and Cys285 side-chain sulfur (4.44 Å), or Leu340 backbone oxygen (4.46 Å). Notice that all the measured distances are between relevant heavy atoms because hydrogen is transparent in the X-ray crystallography.

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