ADL: How to make a flexible chain staying in the active pocket

Gavin Seddon home at
Thu Apr 2 03:07:40 PDT 2009

Jun-Wei wrote:
> Dear AutoDockers,
> I'm trying to dock a ligand to a metalloenzyme containing zinc ion by AutoDock4. The zinc is in the active pocket of the protein. My ligand has a sidechain containing five C-C single bonds, which should be located in the active pocket theoretically.
>   The question: when checking the docking results, all the docked poses bind to the protein surface around the pocket, instead of binding into the zinc pocket with the five C-C single bonds. What should I do to get the sidechain into the pocket? Thanks in advance!
>   The grid box is properly set around the pocket and different zinc parameters have been tried.
> Best wishes,
> Junwei Zhao
> ________________________________________________
> --- ADL: AutoDock List  --- ---
Have you placed the gridcenter inside pocket?

More information about the autodock mailing list