Crystal structure of K234R inhibitor-resistant variant of shv beta- lactamase in complex with SA2-13

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 17% strand (DSSP).

Ligands and binding sites

• MA4 · Cyclohexyl-hexyl-beta-D-maltoside · ligand · 2 copies · chains A
• SA2 · (3R)-4-[(4-carboxybutanoyl)oxy]-N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine · ligand · chains A

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

Pockets

2 pockets 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

• 4MBK · Crystal structure of K234R inhibitor-resistant variant of SHV beta-lactamase in complex… · 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

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P0AD64
• Elsewhere: RCSB PDB 4MBK · PDBe 4MBK · UniProt P0AD64