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How I can merge 2 pdb files correctly on pyMol

Hi there,

Please, I'm not experienced in this field and I need help. I want to check the ligand-interaction of 2 molecules, but I'm not able to merge the 2 PDB files correctly, because it's like the ligand is not in contact with the protein at the right site as it was shown in the literature. There is another problem, I can only find the molecule (that is supposed to be a ligand) as a protein on PDB, there is any way to convert it to a ligand PDB file?

Thank you in advance.

ligand-interaction pdb
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updated by Ram Ram • written by hajar94 • hajar94

1 answer

I think there are many things in your post that require clarification if you are expecting meaningful answers, but I will give it a try.

First, PyMol is a visualization program, so it is not really meant for manipulating PDB files in a way you describe.

If you have coordinates of two independent molecules - a receptor (presumably a protein) and a ligand - there is no simple way to put them together. Your choices are: 1) dock the ligand, which is not trivial and most definitely can't be done in PyMol (unless there is some kind of a recent plugin for that purpose); 2) find a complex of a similar protein and a similar ligand and try superimposing your structures onto that complex. Option #2 is mostly a quick fix for visualization purposes, as you would still have to dock the ligand properly or at least minimize the complex.

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written by Mensur Dlakic Mensur Dlakic

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