Interaction Matrix Dialog Box

Interaction Matrix Dialog Box Features

• Toolbar
• Plot area
• Interaction to display option menu
• Color main plot by residue sequence number option
• Interacting residues only option
• Remove Selected Residue Fingerprints button
• Picking in plot performs options
• Ligand display property option menu
• Ligand and residue information display

Toolbar

This is the standard MatPlotLib toolbar, which allows you to move and resize the plots, and export an image of the plot.

Plot area

The plot area contains three plots.

The plot at the top shows the number of interactions of the selected type for each residue. When the cursor (a line) rests over a residue that has interactions, the residue name and number are displayed in the information display area.

The plot at the right shows the number of interactions of the selected type for each ligand. When the cursor (a line) rests over the line for a ligand that has interactions, the ligand title and selected ligand property are displayed in the information display area. Clicking on a ligand line includes the ligand in the Workspace or selects the ligand in the Project Table, depending on the picking option.

The main plot shows the presence of interactions as a function of the ligand number and residue number. Each point (or colored rectangle) in the plot corresponds to a bit in the fingerprint for a given ligand for a given interaction. Clicking on a rectangle includes the ligand in the Workspace or selects the ligand in the Project Table, depending on the picking option. When the cursor rests on a point that has an interaction, the 2D structure of the ligand is displayed in a tooltip, and the ligand and residue information is displayed in the information display area.

Interaction to display option menu

Choose the interaction to display in the plot, from the interactions that were used to generate the fingerprints. The plots are updated. The color used in the plots depends on the choice of interaction.

Color main plot by residue sequence number option

Color the main plot according to the residue sequence number, using a rainbow color map.

Interacting residues only option

Show only the interacting residues in the plot. By default, all residues are shown.

Remove Selected Residue Fingerprints button

Remove the fingerprints for the residue that is selected when you click in the residues plot.

Warning: The fingerprints are removed permanently. If you want them back you must regenerate the entire set of fingerprints.

Picking in plot performs options

Specify the action that is taken for the ligand when you click in the main plot or the ligand plot. You can either include the ligand in the Workspace (Inclusion), or select only the ligand in the Project Table (Selection).

Ligand display property option menu

Choose the ligand property to display in the information display area. The available properties are taken from the Project Table.

Ligand and residue information display area

This area, in the lower right corner, displays ligand and receptor information when you pause the cursor over a point or line in the plot, depending on which plot the cursor is in.