In the Ligand Interaction Diagram, what are the maximum lengths of hydrogen bonds, pi-pi stacking interactions, pi-cation interactions and metal coordination interactions that are identified and displayed?

The distances and angles that determine the interactions displayed are:

• Hydrogen bonds: The maximum distance is 2.5 Å the minimum donor angle is 120.0°, and the minimum acceptor angle is 90.0°. These values are consistent with the default values that are used in Maestro.
• Pi-pi stacking: A pi-pi interaction is defined as an interaction between two aromatic rings in which either (a) the angle between the ring planes is less than 30° and the distance between the ring centroids is less than 4.0 Å (face-to-face), or (b) the angle between the ring planes is between 60° and 120° and the distance between the ring centroids is less than 5.5 Å (edge-to-face).
• Pi-cation interaction: The maximum distance between the cation center and the ring center is 6 Å and the angle between the ring plane and the line between the cation center and the ring center does not deviate from the perpendicular by more than 30°.
• Metal-coordination: The maximum distance between the metal and the ligating atom is 2.6 Å.

The Ligand Interaction Diagram doesn't show salt bridges or hydrophobic interactions.

Keywords: LID

Back to Search Results