X-ray crystal structure of ampc beta-lactamase from E. COLI in complex with a dock-predicted non-covalent inhibitor

Structure

x-ray diffraction · 2 distinct chains · 40% helix, 23% strand (DSSP).

Ligands and binding sites

• STC · 3-[(4-chloroanilino)sulfonyl]thiophene-2-carboxylic acid · ligand · 3 copies · chains A, B

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

Pockets

8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 695 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 1L2S · X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with a… · the same entry in another collection · chain A against A, TM-score 1.00
• 4KZA · Crystal structure of ampc beta-lactamase in complex with fragment 48… · an experimental structure of the same protein · chain A against A, TM-score 1.00
• 1XGI · Ampc beta-lactamase in complex with 3-(3-nitro- phenylsulfamoyl)-thiophene-2-carboxylic… · an experimental structure of the same protein · chain B against B, TM-score 1.00
• 4E3O · Crystal structure of ampc beta-lactamase in complex with a small chloromethyl sulfonamide… · an experimental structure of the same protein · chain B against B, TM-score 1.00
• 9C84 · X-ray crystal structure of AmpC beta-lactamase with inhibitor · an experimental structure of the same protein · chain B against B, TM-score 1.00
• 2P9V · Structure of ampc beta-lactamase with cross-linked active site after exposure to small… · an experimental structure of the same protein · chain B against B, TM-score 1.00
• 3O88 · Crystal structure of ampc beta-lactamase in complex with a sulfonamide boronic acid… · an experimental structure of the same protein · chain B against B, TM-score 1.00
• 3O86 · Crystal structure of ampc beta-lactamase in complex with a sulfonamide boronic acid… · an experimental structure of the same protein · chain B against B, TM-score 1.00
• 4KZ4 · Crystal structure of ampc beta-lactamase in complex with fragment 60… · an experimental structure of the same protein · chain B against B, TM-score 1.00
• 3O87 · Crystal structure of ampc beta-lactamase in complex with a sulfonamide boronic acid… · an experimental structure of the same protein · chain B against B, 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 P00811
• Elsewhere: RCSB PDB 1L2S · PDBe 1L2S · UniProt P00811 · AlphaFold DB P00811