• 3D protein structural information deposited in the rec.crg.pdb files • 3D structural information on the co-crystallized ligand deposited in the xtal-lig.pdb files • 2D structural information on known ligands and decoys, deposited in 'ligand.smi' and 'decoy.smi', respectively, in the form of isomeric SMILES notations, with protonation states calculated for the physiologically relevant pH.