Pyrrole-2-Carboxylic Acid Inhibitors of Metallo-β-Lactamases

Structural data from crystallographic studies of pyrrole-2-carboxylic acid derivatives developed as inhibitors of metallo-β-lactamase enzymes. The dataset, authored by Monisha Singha and shared on figshare, includes Protein Data Bank (PDB) files detailing inhibitor binding mechanisms. It was last updated on May 14, 2026.

Use Cases

• Virtual screening for new metallo-β-lactamase inhibitors based on the described Zn(II)-coordination binding mode.
• Molecular dynamics simulations of inhibitor-enzyme complexes using the provided PDB structures.
• Structure-activity relationship analysis of pyrrole-2-carboxylic acid derivatives mentioned in the description.

Strengths

• Data is derived from crystallographic studies, providing high-resolution structural insights.
• The dataset specifically targets clinically important B1 MBLs (NDM-1, VIM-1, VIM-2, IMP-1).

Limitations

• The dataset is very small at 370.5 KB, indicating limited scope.
• Row count and column-level documentation are unknown, requiring manual inspection after download.
• Data may reflect the specific experimental bias inherent to the source study on figshare.

Provenance

Source

figshare

Collection Method

Structure-guided development and crystallographic studies.

Freshness

Last updated 2026-05-14 21:31:55.