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2D Interaction Maps

Summarize ligand-protein interactions in 2D

Use Interaction Maps in Flare to complement the visualization of ligand-protein contacts in the 3D window, creating a clear map of favorable ligand-protein interactions and steric clashes in 2D.

Compound 15 interacts with the active site of TRL8 through a complex network of H-bonds, salt-bridge, aromatic-aromatic and hydrophobic interactions.

TRL8-interaction map

Compound 15 in the active site of TRL8 (PDB 7R53).

The complex 3D network of contacts can be summarized in an interactive 2D diagram using the Interaction Map functionality in Flare. In the Interaction Map, each residue, water molecule or cofactor interacting with the ligand is represented by a colored circle reporting the residue’s 3-letters code and chain number (for example, PHE A494 in the top-left corner, or GLU B427 in the bottom-right corner).

The 2D diagram is interactive and enables you to choose the type of contact you want to show (for example, hydrophobic contacts are not shown in the Interaction Map on the right side), while clicking on a residue in the map selects it also in the 3D window.

The 2D Interaction map shown on the right-side nicely summarizes the complex network of ligand protein-interactions made by Compound 15 with the TRL8 target (PDB 7R53)

The 2D Interaction map shown on the right-side nicely summarizes the complex network of ligand protein-interactions made by Compound 15 with the TRL8 target (PDB 7R53).

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