I have some chemical shifts after titration of a very weak ligand. Although the chemical shifts looks specific they are rather small. I used them as restrains together with the apo structure and I run HADDOCK. It looks good but I am wondering what is the applicability of HADDOCK in cases of unsaturated binding? it there anything relevant to read?
I would think you can still use the information you got from your titration. The chemical shift perturbations are anyway not used quantitatively.
And unsatured binding doesn’t mean the ligand occupies only part of the binding, but rather that only a fraction of your receptor has a ligand.
So the mapping you get from your experiment should still be useful.