Viewing Poses

Maestro has a special facility for viewing poses from a pose viewer file (_pv.mae[gz]) or an ensemble pose viewer file (_epv.mae[gz]). This facility allows you to step through poses with the receptor fixed in the Workspace. If you have flexible hydroxyl or thiol groups (“rotatable groups”) in the receptor, these are shown in the correct orientation for each pose. If you have multiple receptors from an ensemble pose viewer file, the best receptor for each ligand is shown as you step through the ligands. You can also step through poses from multiple pose groups.

These capabilities are available in the Pose Viewer Panel, which you can open by:

  • choosing Table → Other Group Actions → View Poses ,
  • browsing to Receptor-Based Virtual Screening → Pose Viewer,
  • right-clicking on an entry group in the Entry List panel or the Project Table panel and choosing View Poses.
  • clicking the Visualize link in the banner that is displayed when you import a pose viewer file.

In addition to displaying the poses, you may want to display nonbonded interactions, such as hydrogen bonds, halogen bonds, contacts, pi-pi interactions and pi-cation interactions. Nonbonded interactions can be displayed and hidden from the Interactions Toolbox. You can set the parameters that define H-bonds, halogen bonds, and contacts or change the appearance of the interaction markers under Non-bonded interactions in the Preferences Panel (Edit → Preferences).

After setting up the poses, you can perform the following actions:

  • Step through the poses using the right arrow and left arrow keys.
  • Use The ePlayer to step through the poses, play through the poses automatically, and perform actions on the poses with a script.
  • Visualize per-residue interactions.
  • Export the receptor and poses with particular orientations of rotatable groups in the receptor.

If you want to display various nonbonded interactions (hydrogen bonds, contacts, and so on), you can use the Workspace Configuration toolbar.

Details on viewing poses are given in the topics listed below and in the Pose Viewer Panel topic.