• Query: PDB entry ID, PDB Classification, Molecule name, Molecule synonym, Organism, EC#, UniProt accession number, Ligand name, PDB CCD ID, KEGG Pathway ID, KEGG reaction ID, KEGG Compound ID, rs number, OMIM ID, ...

    Examples: 1dgk, Transferase, Hexokinase, HK l, homo sapiens,, P19367, Alpha-D-Gulcose, GLC, rn00521, C00031

  • Enter some KEGG compound IDs (delimited by a space or a line break)

    Examples: C00008 C00092 C04006 C00363 C04767 C00002

NLDB: Natural Ligand DataBase - A database of protein-ligand interactions in three-dimension. The ligand in the database is a "natural ligand" generated by the knowledge of enzymatic reactions appeared in KEGG combined with a three-dimensional data of protein-analog interactions in PDB.
Natural Complex
Analog Complex
Ab initio Complex
Experimentally determined structures Transformation of a natural ligand to its analog, and then the local optimization of the embedded ligand Docking of a natural ligand to predicted ligand-binding sites, and then the local optimization of the embedded ligand