Article ID: 1556 - Last Modified: October 18, 2011
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.
Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles