Structural Clusters Of Proteins
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8.8 years ago
Flow ★ 1.5k

I have a list of compounds, and we would like to know which proteins they are able to interact with. We pretend to use docking. So one brute force approach would be to download the whole PDB protein data set and perform docking calculations against all of them. This would be very time consuming. I wonder what could be a better approach. I wonder whether proteins in PDB database are grouped in functional clusters (i.e. kinases) or structural clusters, so I can take one representative protein of each cluster and the whole protein set gets considerably reduced to let's say 1000 proteins.

Which approach would you use in this case?

docking drug proteomics pdb • 2.1k views
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Entering edit mode
8.8 years ago

PDB is already clustered in many ways. You have functional clusters (for example you can browse by EC number http://www.rcsb.org/pdb/browse/browse.do?t=3&useMenu=no - the whole Gene Ontology tree is there as well), CATH structural clusters (http://www.rcsb.org/pdb/browse/browse.do?t=12&useMenu=no SCOP is also available).

Choosing representative isn't straightforward (longest, shortest, best resolution, etc.), but it seems you don't really care about being right from the very first step.

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