Shv-1 in complex with 4H-PYRAZOLO[1,5-C][1,3]THIAZOLE containing penem inhibitor

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 17% strand (DSSP).

Ligands and binding sites

• MA4 · Cyclohexyl-hexyl-beta-D-maltoside · ligand · 2 copies · chains A
• 17O · (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid · ligand · chains A
• EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 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, 1 with a druggability of 0.5 or more.

Modifications

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

Compared structures

• 4GDB · SHV-1 in complex with 4H-pyrazolo[1,5-c][1,3]thiazole containing penem inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
• P0AD64 · AlphaFold monomer V2.0 prediction for beta-lactamase shv-1 (P0AD64) · a predicted model of the same protein · chain A against A, TM-score 0.98

Analyse

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• Elsewhere: RCSB PDB 4GDB · PDBe 4GDB · UniProt P0AD64