Chemical Component search
The Chemical Component search page provides an easy way search the Chemical Component Dictionary which gives detailed chemical descriptions of all residue and small molecule components found in PDB entries including standard and modified amino acids/nucleotides, small molecule ligands and solvent molecules.
Chemical Components which are identified by three-letter codes in PDB files represent small molecules that can be:
Non-polymeric chemical components (often called free ligands) like carbohydrates, ions, solvents, etc. and which are not part of any polymer
or modified (non-standard) polymeric components (i.e. non-standard amino-acids in a protein)
The page offers 3 different tabs with search capabilities of increasing complexity which are just an easy shortcut
to build advanced searches for chemical components with the option of
providing "Ligand" results.
This means that all the "advanced search" functionality like refining and modifying the search, is accessible from the results page.
Chemical structure searchAllows to perform a chemical structure search (using the smiles/smarts notation), guided by the Chemical Structure editor which based on the "Marvin sketch" applet, optionally supplemented by a molecular weight range restriction.
You may use one of the 3 search methods that available on this tab (you can't use more than one):
Chemical Component Identifier (Chemical ID) search, based on one or more three-letter codes of chemical components or four-letter PDB ids.
InChI descriptor search, based on IUPAC InChI String or Key that uniquely identifies chemical structures.
Name search, based on some text that is contained, equals exactly, or sounds like, the name or one of the synonyms of the chemical component.