HADDOCK: Protein-Ligand docking

HADDOCK
1

Hi, I am looking to do some protein-ligand docking using the Haddock server Easy interface. I have some NMR data on the active residues of the protein involved in the interaction, but I am not sure what to input for the active/passive residues for my small molecule ligand. The calculation cannot be submitted without inputting something in the form.

Is there a way to get around this?

Thanks in advance!

2

Define the ligand as active.

But I would recommend to check our tutorial about protein-ligand docking, and in particular the second stage of it:

https://www.bonvinlab.org/education/HADDOCK24/HADDOCK24-binding-sites/#setting-up-a-new-docking-run-targeting-the-identified-binding-pocket

Cheers

Alexandre