Crystal structure of the metallo beta-lactamase from bacteroides fragilis (cfia) in complex with the tricyclic inhibitor sb-236050.

Structure

x-ray diffraction · 1 distinct chain · 27% helix, 32% strand (DSSP).

Ligands and binding sites

• 113 · 7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · 4 copies · chains A, B
• NA · Sodium ion · metal · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 221 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 1KR3 · Crystal Structure of the Metallo beta-Lactamase from Bacteroides fragilis (CfiA) in… · the same entry in another collection · chain A against A, TM-score 1.00
• P25910 · AlphaFold monomer V2.0 prediction for metallo-beta-lactamase type 2 (P25910) · a predicted model of the same protein · chain B against A, TM-score 1.00

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P25910
• Elsewhere: RCSB PDB 1KR3 · PDBe 1KR3 · UniProt P25910