Requires OpenEye toolkits version 2017.Feb or later.
The DepictComplex illustrates how to generate protein-ligand iteration images.
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def DepictComplex(image, protein, ligand, itf): # perceive interactions asite = OEInteractionHintContainer(protein, ligand) if not asite.IsValid(): OEThrow.Fatal("Cannot initialize active site!") asite.SetTitle(ligand.GetTitle()) OEPerceiveInteractionHints(asite) # depiction width, height = image.GetWidth(), image.GetHeight() cframe = OEImageFrame(image, width * 0.80, height, OE2DPoint(0.0, 0.0)) lframe = OEImageFrame(image, width * 0.20, height, OE2DPoint(width * 0.80, 0.0)) opts = OE2DActiveSiteDisplayOptions(cframe.GetWidth(), cframe.GetHeight()) OESetup2DMolDisplayOptions(opts, itf) OEPrepareActiveSiteDepiction(asite) adisp = OE2DActiveSiteDisplay(asite, opts) OERenderActiveSite(cframe, adisp) lopts = OE2DActiveSiteLegendDisplayOptions(10, 1) OEDrawActiveSiteLegend(lframe, adisp, lopts)
prompt > wget https://files.rcsb.org/download/13gs.pdb prompt > python3 complex2img.py 13gs.pdb 13gs.svg
Currently the OEPerceiveInteractionHints function perceives the following interaction types:
The default geometric parameters used by the OEPerceiveInteractionHints function have been set based on literature data ([Kumar-2002], [Cavallo-2016], [Bissantz-2010], and [Marcou-2007] ). The interaction parameters can be customized by using the OEPerceiveInteractionOptions class.
Protein-ligand interaction images (such as Figure 2) are generated in the following steps:
Determining the 2D layout of the ligand
The 2D coordinates of the ligand are generated using the OEPrepareDepictionFrom3D function. The 2D layout is driven by the 3D coordinates of the bound ligand.
Visualizing the shape of the active site
The shape of active site is represented with a continuous gray line around the ligand. First, 2D molecule surface is constructed from adjoining arcs. The radius of each arc reflects the distance between the molecule surface of the ligand and the protein in 3D. The absence of an arc indicates regions where the ligand is exposed to the solvent. This 2D molecule surface is then smoothed to get the final aesthetic pleasing representation.
Positioning the residues
The residues are positioned close to the ligand atoms they interacts with. The distances of residue glyphs for the 2D ligand do not indicate distances in the 3D complex. Residues that only have contact interaction with the ligand are positioned further away, while those that have other type of interactions such as hydrogen bonding, salt bridge etc. are positioned closer to the atoms they are interacting with
Step 3. Positioning the residues (click on any residues in the image above)
Visualizing residues and interactions interactions
The type of the residues and other components around the ligand are represented by different shapes. For example, nearby water is depicted with a glyph resembling a water drop. Basic amino acid residues are represented with a circle and further annotated whether their atoms that are interact with ligand are in the backbone, side-chain or in both.
Each interaction type is associated with a color (see image above). If a residue participates in more than one type of interactions than the residue glyph has multiple colors (see examples below).