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Article ID: 702 - Last Modified:

Is there any way to orient the grid box or rotate the axes of the box so that it matches the shape of the active site?

The outer (enclosing) box and the inner (bounding) box are always oriented along the X,Y,Z axes. There is no capability to rotate the grid box. As an alternative, you could rotate the receptor, rather than the grid box, using the Transform (Local transformation) toolbar button.

If you click and hold this button, you can choose 'Entries' as the selection mode. Clicking an atom in your receptor will select all molecules in that entry, and the standard Workspace rotations and translations will be applied to the actual coordinates of the structure. If the reference ligand is in a separate entry, you should pick it as well as the receptor so that both are transformed together.

If you do this with the grid box displayed (i.e., while the Grid Generation panel is open), you'll need to recalculate the grid center coordinates after the receptor has been moved. You can do this simply by clicking one of the other 'Center' options on the Site tab, and then reselecting the original option.

Keywords: rotate grid box, Local transformation, rotate receptor, Glide

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