Transcription factors (TFs) are the proteins involved in the transcription process, ensuring the correct expression of specific genes. Numerous diseases arise from the dysfunction of specific TFs. In fact, over 30 TFs have been identified as therapeutic targets of about 9% of the approved drugs. In this study, we created a structural database of small molecule-transcription factor (SM-TF) complexes, available online at http://zoulab.dalton.missouri.edu/SM-TF. The 3D structures of the co-bound small molecule and the corresponding binding sites on TFs are provided in the database, serving as a valuable resource to assist structure-based drug design related to TFs. Currently, the SM-TF database contains 936 entries covering 176 TFs from a variety of species. The database is further classified into several subsets by species and organisms. The entries in the SM-TF database are linked to the UniProt database and other sequence-based TF databases. The druggable TFs from human and the corresponding approved drugs are linked to the DrugBank. Furthermore, a subset of the SM-TF database, human TFs and co-bound small molecules, was used for a computer-aided drug design (CADD) study. The results show that the database is suitable for both traditional virtual screening (searching potential ligands for a given target) and inverse virtual screening (searching potential targets for a given ligand).

Structural database of small molecule-transcription factor (SM-TF) complexes with application to drug design

251st National Meeting (2016)

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