Ontology highlight
ABSTRACT:
SUBMITTER: Tatum NJ
PROVIDER: S-EPMC6503467 | biostudies-literature | 2019 May
REPOSITORIES: biostudies-literature
Tatum Natalie J NJ Duarte Fernanda F Kamerlin Shina C L SCL Pohl Ehmke E
The journal of physical chemistry letters 20190423 9
Transcriptional repressor EthR from Mycobacterium tuberculosis is a valuable target for antibiotic booster drugs. We previously reported a virtual screening campaign to identify EthR inhibitors for development. Two ligand binding orientations were often proposed, though only the top scoring pose was utilized for filtering of the large data set. We obtained biophysically validated hits, some of which yielded complex crystal structures. In some cases, the crystallized binding mode and top scoring ...[more]