schrodinger.structutils.interactions.protein_protein_interactions module

schrodinger.structutils.interactions.protein_protein_interactions.get_interface_atoms(structs, cutoff=300, dist=4.5)

Returns a list of protein interface atoms found in specified structures

Protein interface atoms are atoms close to an atom in a different chain, whether the same protein or not. All atoms in a residues are included if any atom in it meets this criterion.

Parameters:
  • structs (list[schrodinger.structure.Structure]) – list of structures to examine
  • cutoff – The minimum number of atoms in the chain to be considered
  • cutoff – int
  • dist (float) – The distance used in the definition of “close”
Return type:

list[schrodinger.structure._StructureAtom]
Returns:

a list of interface atoms that belong to chains with more than cutoff residues