SEURAT Structural Biology

For more details, see the Feature List

Structural biologists can easily call up all the assay results or all types be they biological, pharmacokinetic or pharmacological for a compound and if crystal structure information is available easily link out to a view of that compound in the active site of the projects target protein.

Getting all Results for an Assay

Notice you don't have to type the corporate prefix and that you don't need to specify full numeric portion of the identifier (Just use "*")	Quick Search A structural biologist need only know the identifier of the compound of interest or even a part of the compound identifier and then she can enter that identifier into the “Assay Results” Quick Search (the first on in the list of Quick Searches) and SEURAT will return every assay results ever produced for that compound.
No matter the complexity or ambiguity of the result SEURAT can display and sort on the value.	Assay Display SEURAT almost immediately returns with the requested results in the Assay Display.

Viewing Crystal Structures

Note the red asterix next to the compound identifier. If there were multiple crystal structures there would be multiple menu items, one for each.

AssayDisplay Menu Is as simple as right clicking on any compound identifier in the Assay Display that depicts a red asterix in its upper right hand corner and selecting the crystal structure you would like to view.

Note that if you are not sure which compound have crystal structures you can run the "List all compounds with crystal structures" Quick Search in SEURAT to find them.

Once a particular crystal structure is selected SEURAT launches a PyMol script to correctly orient and prepare the structure information for viewing. The result is something like the screen shown below:

PyMol PyMol can then be used to grab and rotate the compound and target as well as to filter in and our various surface configurations, the presence or absence of water molecules and the protein and/or ligand