pdb2site

• Rule-based program extracts macromolecule and ligand(s) from standard PDB file.

 
• Recognizes coenzymes, cofactors, and metals as part of macromolecule.

 
• Correctly identifies most ligands and automatically separates them from macromolecule.

 
• Optionally selects bound waters based on # contacts to ligand and site, plus LIGSITE solvent-accessibility score.