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I used "get-dockings" to extract the docked conformations. Where is the macromolecule?

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This FAQ applies to: Any version.

I used "get-dockings" to extract the docked conformations. Where is the macromolecule?

After you extract the docked conformations from the AutoDock log file using get-dockings, you obtain a PDB formatted file that contains the docked conformations of the ligand. These are sorted in order of increasing energy, and in accordance with the conformational clustering. This PDB file puts each docked conformation in between MODEL and ENDMDL records. This file does not contain the macromolecule coordinates which you docked to. Don't Panic! These are still in the original PDBQS file you used to generate the AutoGrid maps. In other words, the output docked coordinates of the ligand are written in the same reference frame as the original macromolecule PDBQS.

To view the dockings in relation to the macromolecule, in InsightII 2000, for example, read in the PDB file of MODELs first (with "Keep all frames" turned on). Then read in the macromolecule PDBQS file using the first docked conformation as the "Reference" structure. You can read in the PDBQS file as a PDB formatted file (it works in InsightII, except you do not see PDBQS files in the file browser: you must type in the PDBQS file name yourself.) You should now see the macromolecule and the docked conformations together.

Alternatively, you can add the macromolecule and the docked conformations together into one PDB file that contains everything. At the UNIX prompt, type this:

  % get-dockings mydocking.dlg 
  % pdbqtopdb mymacromolecule.pdbqs >> mydocking.dlg.pdb

This will append the macromolecule (in PDB format) to the stacked MODELs in the "mydocking.dlg.pdb" file, so you can now read in this file and you should see everything together.

by morris last modified 2007-03-24 13:30

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