chelation sites

[joaomcteixeira]

Dear pdb2pqr team,

I am using pdb2pqr to add hydrogens and compute the protonation state of my models. However, I cannot find information about how pdb2pqr treats chelation sites. For example, in the case of a metal-chelating Histidine, how is the protonation state computed if the HETATM is absent? And present?

Thanks,

[sobolevnrm]

PDB2PQR does not have native support for chelation sites. Their titration state will need to be manually adjusted.