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

Protein Data Bank (PDB) files from a 2026 study on developing broad-spectrum metallo-β-lactamase (MBL) inhibitors. The dataset contains crystallographic structures of pyrrole-2-carboxylic acid derivatives bound to B1 MBLs like NDM-1, VIM-1, VIM-2, and IMP-1, revealing a water-trapping inhibition mechanism. The research was authored by Monisha Singha and shared under a CC-BY-NC-4.0 license.

Use Cases

• Analyzing inhibitor binding modes based on crystallographic studies of active site Zn(II)-coordination.
• Training models for virtual screening of MBL inhibitors based on the described water-trapping mechanism.
• Studying protein-ligand interactions for B1 MBLs (NDM-1, VIM-1, VIM-2, IMP-1) using the provided 3D structures.
• Benchmarking computational docking methods against experimentally determined structures of pyrrole-2-carboxylic acid derivatives.

Strengths

• Crystallographic data provides atomic-level detail of inhibitor binding modes.
• Focuses on clinically important B1 MBLs (NDM-1, VIM-1, VIM-2, IMP-1) as stated in the description.
• Includes structural insights into a novel water-trapping inhibition mechanism.

Limitations

• Dataset size is 531.5 KB, indicating a very limited scope of structural files.
• Column-level documentation is absent; field semantics must be inferred after download.
• Data may reflect the specific experimental bias inherent to the crystallographic study.

Provenance

Source

figshare

Collection Method

Structure-guided development and crystallographic studies, as described.

Time Range

2026

Freshness

Last updated 2026-05 14 21:32:02; freshness should be verified.

Geography

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