3D Macromolecular Structures
 
 
 
 
How to find 3D protein structures bound to a specific chemical
 
 
 
 
  Retrieve protein structures that are bound to a specific compound (e.g., aspirin):
 
  Method 1:   Retrieve a chemical record of interest from the PubChem Compound database, then follow the Other Links:Protein Structures option to see 3D protein structures bound to the chemical of interest   example: start with the PubChem Compound record for aspirin (CID 2244)  
 
  Method 2:   Use the PubChem Structure Search tool to compare a query compound to the database and retrieve identical compounds, then open the PubChem record of interest and follow the Other Links:Protein Structures option   example: use PubChem Structure Search to retrieve aspirin and identical compounds  
 

  Retrieve protein structures bound to the query compound or to similar compounds (e.g., aspirin or chemicals like it):
 
  Method 3:   Retrieve a chemical record of interest from the PubChem Compound database, view its Related Structures/Similar Compounds, then follow the Other Links:Protein Structures option for the set of retrieved records (see note)   example: start with the PubChem Compound record for aspirin, then retrieve similar compounds  
 
  Method 4:   Use the PubChem Structure Search tool to compare a query compound to the database and retrieve similar compounds, then view the Other Links:Protein Structures option for the complete set of retrieved records   example: use PubChem Structure Search to retrieve aspirin and similar compounds  
 


Illustration showing how to link from a PubChem Compound record, in this case aspirin, to 3D protein structures that are bound to the compound.

 
 
 
Revised 05 February 2015