How can a set/define atoms as being part of the receptor for docking in MOE?
I have a covalently bonded ligand-receptor complex, and I would like to perform a docking experiment with the complex as the receptor. MOE does not include the bonded ligand as part of the receptor, and uses it as a ligand during docking.
Thank you
I am not a MOE user but I have some literature that I use for general purposes. Maybe they can be usefull to you. If you want the complete pdf MOE Manual you will find it for download in Research Gate under "Does anybody have PDF version of MOE manual?" Good luck.
Usually the binding site is defined a) from the location of a previous molecule in your structure, ii) by using Site Finder module or iii) by selecting some residues at the active site.
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