NDM-1 Covalent Inhibitors: Protein Data Bank Structures for Antibiotic Resistance Research

A figshare dataset by Wandong Liu, last updated in May 2026, contains Protein Data Bank (PDB) files related to covalent inhibitors of the New Delhi metallo-β-lactamase-1 (NDM-1) enzyme. The data supports research into reversing carbapenem antibiotic resistance, specifically for the inhibitor compound 16a derived from a cephalexin scaffold. The dataset size is 285.8 KB.

Use Cases

• Analyzing protein-ligand interactions based on the described covalent bond formation with Cys208.
• Training or validating molecular docking models using the provided PDB structures of NDM-1 inhibitors.
• Studying the structural basis of antibiotic resistance reversal for compounds like 16a mentioned in the description.

Strengths

• Includes specific structural data (PDB files) for a covalent inhibitor with a reported IC50 value of 3.27 μM.
• Dataset has a clear research context, detailing the mechanism of action involving a Se–S bond at the NDM-1 active site.

Limitations

• Dataset scale is limited at 285.8 KB; row count and column-level documentation are unknown.
• Description metadata is limited; actual data quality and completeness require manual inspection after download.

Provenance

Source

figshare, author Wandong Liu.

Collection Method

Likely generated from structural biology and biochemical assay research.

Freshness

Last updated 2026-05-15 15:34:36; freshness should be verified.