NCBI Structures: Find Structures with Specific Components

Using PubChem to Link from Molecules to Structures Containing Them

One way to explore structures is to start with a particular molecule or compound and link to structures containing that component. You can do this using the PubChem Compound Database. 

PubChem contains information about small molecules.

Let's find structures with aspirin. Search PubChem Compound for aspirin.

Using PubChem to Link from Molecules to Structures Containing Them

The most relevant result is at the top.

Click to go to the record for aspirin (CID: 2244).

Using PubChem to Link from Molecules to Structures Containing Them

Scroll down to find the Contents section on the right of your screen. Select Biomolecular Interactions and Pathways.

Using PubChem to Link from Molecules to Structures Containing Them

The Biomolecular Interactions and Pathways section shows a list of 3-D structures that contain the molecule.

Scan through these structures.

At the bottom of this section, click "View [X] proteins in NCBI Structure" to pull up relevant records in the Structure Database (in this example, all the structures that contain aspirin).

Using PubChem to Link from Molecules to Structures Containing Them

You are now viewing all of the structures in the Structure database that contain aspirin.

You have reached the end of this tutorial on finding structures with specific components.

Close both windows to end the Guide.