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11th November 2017 @ 23:14

I focused on OSM-S-106, the most active of the Series 3 compounds. I docked OSM-S-106 vs all Plasmodium falciparum kinase crystal structures in the PDB, using smina, the Vinardo scoring function, and flexible side chains.

PDB Name Score
4qox CDPK4 -10.3
4mvf CDPK2 -8.7
3ltt CLK1 -11.8
5kbf PKA-R -13.0
2yog thymidylate kinase -11.4
2bsx purine nucleoside phosphorylase -9.4
1v0p PfPK5 -11.4
5lm3 nicotinic acid mononucleotide adenylyltransferase cannot dock
5tpx Bromodomain Gcn5 -9.7
5llt NMNAT1 cannot dock
3q5i CDPK1 -10.0

More negative scores are better. Top scores go to 5kbf (PKA-R), 3ltt (CLK1), 2yog (thymidylate kinase), 1v0p (PfPK5), with 5kbf considerably better than the others.

Docked complexes are attached below as zipped pdb files.

Attached Files
5kbf_docked.pdb
3ltt_docked.pdb
2yog_docked.pdb
1v0p_docked.pdb