SEURAT – Structural Biology
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.
1.1 Getting all Results for an Assay. 1
1.2 Viewing Crystal Structures. 2
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.
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Notice the ability
to exclude entry of the corporate prefix or to even know precisely the full
numeric portion of the identifier
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SEURAT almost immediately returns with the requested results
in the Assay Display:
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No matter the
complexity or ambiguity of the result SEURAT can display and sort on the
value.
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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.
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Note the red
asterix next to the compound identifier. If there were multiple crystal structures
there would be multiple menu items, one for each.
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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:
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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
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