I have three PDBs (structurally very different) but having same ligand in all three. Now I need to align three PDBs (based on ligand alignment) all three for next analysis step. Please guide me to solve the issue.
I have to align the contacting residues. But prior to that I would like to align each ligand in all three PDBs and than check if any correlation in contacting residues is present or not.
In PyMOL, you can use the Pair Fitting option in the Wizard menu to define atom pairs in the ligand which then can be fit to eachother. Before defining pairs make sure the selection mode is"Atoms" in the lower right panel of PyMOL. Since you have 3 models you will have to choose one as the reference and fit the other two to that.