qp.structure.convert_nhie_oxo.place_oxo_manually

qp.structure.convert_nhie_oxo.place_oxo_manually(atoms, iron)[source]

Place an OXO ligand opposite the coordinating histidines.

For NHIE enzymes with two facial histidines, this function places the OXO ligand at the position opposite to one of the histidines, selecting the position with a dihedral angle closest to 90 degrees relative to the AKG C2-O5-Fe axis and avoiding steric clashes.

Parameters:

  • atoms (list of dict) – Atom records from read_pdb() (modified in place).

  • iron (dict) – Iron atom record.

Returns:

True if OXO was successfully placed, False otherwise.

Return type:

bool