A crystal structure of the E. coli DNA gyrase B 24kDa subunit in complex with a synthetic inhibitor. The dataset was generated by researchers at the University of Leeds, led by Sarah Narramore, to confirm a computationally predicted binding mode. It is associated with a study reporting synthesis, in vitro ADME data, and antibacterial properties of the compound series.
Use Cases
- Validate computational de novo design predictions based on the reported crystal structure.
- Analyze protein-ligand binding interactions for the pyridine-3-carboxamide inhibitor series.
- Support structure-based drug design for DNA gyrase and topoisomerase IV targets.
- Correlate compound structure with drug-likeness based on the associated in vitro ADME data.
Strengths
- Includes a confirmed crystal structure validating a computational design approach.
- Data is associated with synthesized compounds and reported antibacterial properties.
- Published under an Open Access (green) license, facilitating reuse.
Limitations
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count and dataset size are unknown, which may limit suitability assessment.
- Last update date is unknown; freshness unverified.
Provenance
- Source
- University of Leeds, Sarah Narramore
- Collection Method
- Experimental protein crystallography and computational design.
- Time Range
- null
- Freshness
- Last updated date is unknown.
- Geography
- null