Depicting Active Site Interactions

A program that depicts receptor-ligand interactions.

See also

• Visualizing Protein-Ligand Interactions OpenEye Python Cookbook example

Command Line Interface

A description of the command line interface can be obtained by executing the program with the –help argument.

prompt> java Complex2Img --help

will generate the following output:

[-complex] <input> [-out] <output image>

Simple parameter list
    -height : Height of output image
    -width : Width of output image

    SplitMolComplex options :
      -ligandname : Ligand name

    input/output options
      -complex : Input filename of the protein complex
      -out : Output filename

    molecule display options
      -aromstyle : Aromatic ring display style

Code

Download code

Complex2Img.java and Complex2Img.txt interface file

See also

• OESplitMolComplex function in OEChem TK

• OEInteractionHintContainer class in OEChem TK

• OEPerceiveInteractionHints function in OEChem TK

• OEPrepareActiveSiteDepiction function

• OE2DActiveSiteDisplayOptions class

• OE2DActiveSiteDisplay class and OERenderActiveSite function

• OEDrawActiveSiteLegend function

Examples

prompt> java Complex2Img complex2img.py -complex pdb1br6.ent -out 1br6-PT1.png

will generate the image shown in Figure: Example of depicting the receptor-ligand interaction (PDB: 1br6).

Example of depicting the receptor-ligand interactions (PDB: 1br6)

prompt> java Complex2Img.py -complex pdb1eoc.ent -out 1eoc-4NC.png

will generate the image shown in Figure: Example of depicting the receptor-ligand interaction (PDB: 1eoc).

Example of depicting the receptor-ligand interactions (PDB: 1eoc)