1. Target definition
All tools in the ProteinsPlus server work on a structure of a protein or a nucleic acid.
In the first step, you need to define this structure either by selecting a structure form the
Protein Data Bank (PDB) via its PDB code (e.g. 2ozr) or upload any other structure in PDB format.
Additional ligand molecules can be provided in SDF format.
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2. Tool selection
Afterwards you can select the tool you are interested in. You can choose StructureProfiler either by selecting it
from the drop-down menu or by following the link under the respective tool description.
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3. Trigger calculation
For running StructureProfiler, you only have to choose a set of filter criteria from Astex-like,
Iridium-like, Platinum-like or the combination of all three. For more information on the filter criteria please
click the info button. No additional configuration is necessary,
just press the "Calculate" button.
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4. Result
The StructureProfiler results for the complex, the active sites and ligands are shown
in three separate tables. Each entry takes one column, while the rows represent the different filter
criteria. If an entry does not fullfill the selected criteria, it is highlighted in red. Additionally, every
row with an unfullfilled filter criteria ia also highlighted in red.
A connection to ActivityFinder can be used to search for ChEMBL activity scores.
All information and the filter settings can be downloaded using the download buttons.
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Publications
For additional information on StructureProfiler, please refer to the corresponding publication:
Meyder, A.; Kampen, S.; Sieg, J.; Fährrolfes, R.; Friedrich, N.-O.; Flachsenberg, F.; Rarey, M. (2018). StructureProfiler: An all-in-one Tool for 3D Protein Structure Profiling. Bioinformatics.