Diazabicyclooctenone ETX2514 bound to class D beta lactamase oxa-24 from a. baumannii

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 21% strand (DSSP).

Ligands and binding sites

• 9CP · (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide · ligand · chains A
• 9CM · (2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide · ligand · chains A
• SO4 · Sulfate ion · ion · 5 copies · chains A

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 1 covalent, 1 modified (covalent ligand, carboxylation).

Compared structures

• 5VFD · Diazabicycloocte ETX2514 bound to Class D beta lactamase OXA-24 from A. baumannii · the same entry in another collection · chain A 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 Q8RLA6
• Elsewhere: RCSB PDB 5VFD · PDBe 5VFD · UniProt Q8RLA6