Modified and unmodified residue

From: Christopher Wanty
Date: 21 February 2012 07:13

Hello,

I have a structure with a phosphorylated residue, but it looks like the residue may not be completely phosphorylated. I've currently modelled the residue purely as the phosphorylated variant, and have now been trying to put in a second conformer for the unmodified residue, but I'm finding the programs don't like two different residues with the same number.

What is the best way to tackle this? Should I go back to normal residue designation and then make a link to the ligand? Does anyone have a link to help me do this?

Thanks,
Chris

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From: <Herman.Schreuder

Dear Chris,

 

Did you specify your residues in the pdb as alternative conformation, e.g. name your conformers in the pdb ASER and BSEP? For buster and ligands this works for me and I would expect this to work for other programs as well.

 

Best,

Herman