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Combinations of Protein-Chemical Complex Structures Reveal New Targets for Established Drugs

Figure 3

Examples of new predictions with limited literature evidence.

(A): the complex of human topoisomerase 2α with its inhibitor radicicol, predicted via complexes of topoisomerase 2α with adenosine (PDB code 1ZXN), yeast chaperone HSP82 with adenosine (PDB code 1AMW) and radicicol (PDB code 1BGQ). (B): the complex of human fatty acid binding protein FABP3 with alitretinoin, built using complexes of FABP3 with stearic acid (PDB code 1HMR), mouse retinoic acid receptor RXRα with stearic acid (PDB code 1DKF) and alitretinoin (PDB code 1XDK). (C): the complex of rat nuclear receptor RORβ with α-linolenate, predicted using complexes of RORβ with stearic acid (PDB code 1K4W), and maize non-specific lipid-transfer protein with stearic acid (PDB code 1FK4) and with α-linolenate (PDB code 1FK6). (D): the complex of E. coli channel-forming protein Tsx with anti-viral agent HBPG, predicted via structures of Tsx in complex with thimidine (PDB code 1TLW) and of herpes virus Thimidine kinase with thimidine (PDB code 1P7C) and HBPG (PDB code 1QHI).

Figure 3

doi: https://doi.org/10.1371/journal.pcbi.1002043.g003