Heteroatom Groups and Neighbours In Protein Data Bank (HET_GROUP_PDB)

This database contains the heteroatom groups observed in proteins of known three-dimensional structures as in the Protein Data Bank (PDB). It contains the number of each type of heteroatom group observed in each PDB entry. One can query the database to retrieve all PDB entries comprising a particular heteroatom group along with the number of such heteroatom group observed in the PDB entry. An application can be used along with this database by specifying the heteroatom type and the PDB code, in order to infer the heteroatom - amino acid residues neighbors and the heteroatom - solvent neighbors defined by a specified distance (in Angstrom units) in the protein. Also, one can use another application, by specifying only the PDB code, in order to identify, all the different types of heteroatom groups in the given PDB and their amino acid neighbors (defined by a certain cut-off value in Angstrom units) and all the solvent molecules in the given PDB and their amino acid neighbors. Yet another application can identify, by specifying only the PDB code, all the heteroatom groups in the given PDB and their amino acid residue neighbours and all the heteroatom groups in the given PDB and their solvent neighbours (for example, try, PDB code:1AOL).