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JorgeRoel avatar JorgeRoel commented on May 28, 2024 1

My bet is on 1), both have chainID A (they look like AlphaFold predictions)

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alchemistcai avatar alchemistcai commented on May 28, 2024 1

I used to meet similar problem.The proteins may have same chain names,say chain A,which confuses pymol the connection table of proteins.Use pymol's alter chain A,chain='B' command to alter one of the chain name.

That's why in official tutorials,the receptor's chain is R and the ligand's chain is L.

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alchemistcai avatar alchemistcai commented on May 28, 2024 1

Or alter resi =int(resi)+1000 of one protein to avoid residues numbers conflict before setup and docking.

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Jorisvansteenbrugge avatar Jorisvansteenbrugge commented on May 28, 2024 1

@brianjimenez Thanks for the reply. It was indeed option 1), like @JorgeRoel and @alchemistcai mentioned. After renaming the chains everything worked as expected. Thank you.

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brianjimenez avatar brianjimenez commented on May 28, 2024

This is probably caused by 1) same chains on receptor and ligand or 2) no chain Ids assigned in the input PDB structures. Please note this is a problem with PyMol software, if you open the predicted structures with a different software (ChimeraX, etc.) you won't probably experience this issue. Please, could you check @Jorisvansteenbrugge ?

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