Xfel structure of the ertapenem-derived ctx-M-15 acylenzyme after mixing for 2 sec using a piezoelectric injector (polypico)

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 19% strand (DSSP).

Ligands and binding sites

• TVE · (2~{S},3~{R},4~{R})-3-[5-[(3-carboxyphenyl) carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S}, 3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid · ligand · chains A
• NA · Sodium ion · metal · chains A
• CL · Chloride ion · ion · 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 (covalent ligand).

Compared structures

• 7BH5 · XFEL structure of the ertapenem-derived CTX-M-15 acylenzyme after mixing for 2 sec using… · 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 G3G192
• Elsewhere: RCSB PDB 7BH5 · PDBe 7BH5 · UniProt G3G192