Article ID: 1556 - Last Modified: August 22, 2013
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.
- Salt bridge: Salt bridges are defined by oppositely-charged atoms that are within 5 Å and are not directly hydrogen-bonded.
- 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 4.4 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 6.6 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 2.5 Å.
The Ligand Interaction Diagram doesn't show hydrophobic interactions.
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