Prepared protein-ligand complex from MOAD

This is a protein-ligand data set. Each compressed (tar.gz) represents a collection of PDB IDs starting with the same initial ID, for example, 1.tar.gz conatins all PDB IDs that start with 1. With each subfolder, protein.pdb is a prepared protein structure file. This file has been properly added with correct hydrogen atoms, protonation information, and completion of missing heavy atoms and residues. The JSON and SDF files with the same name record a ligand, named according to the format: residue name_chain id_residue number. The JSON file contains information about the center coordinates of the ligand's heavy atoms and a box of dimensions +/- 10 angstroms around the ligand, which can be directly used as grid parameters in molecular docking. The SDF file provides the ligand atom coordinates with correct bond order information.