Pyrrole-2-Carboxylic Acid Derivatives as Metallo-β-Lactamase Inhibitors

Protein Data Bank (PDB) files contain crystallographic structures of pyrrole-2-carboxylic acid derivatives inhibiting metallo-β-lactamase enzymes. The dataset includes structures for the B1 MBLs NDM-1, VIM-1, VIM-2, and IMP-1, revealing a water-trapping inhibition mechanism. The data was published by Monisha Singha on figshare in May 2026.

Use Cases

• Structure-based drug design targeting metallo-β-lactamases based on the described Zn(II)-coordination binding mode.
• Molecular docking and virtual screening studies using the provided PDB structures of inhibitor-enzyme complexes.
• Comparative analysis of inhibitor binding across different clinically relevant MBL variants (NDM-1, VIM-1, VIM-2, IMP-1).
• Investigation of water-mediated inhibition mechanisms in metalloenzymes as described in the publication.

Strengths

• Includes crystallographic data revealing a specific water-trapping inhibition mechanism.
• Focuses on multiple clinically important MBL variants (NDM-1, VIM-1, VIM-2, IMP-1).

Limitations

• Dataset size is 534.5 KB, indicating a limited scope likely containing only a few key structures.
• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.

Provenance

Source

figshare

Collection Method

Structure-guided development and crystallographic studies as described in the associated publication.

Freshness

Last updated 2026-05-14 21:31:57; freshness should be verified.