Crystal structure of the polysaccharide deacetylase BC1974 from bacillus cereus in complex with thiametg

Structure

x-ray diffraction · 2 distinct chains · 45% helix, 16% strand (DSSP).

Ligands and binding sites

• NHT · (3ar,5r,6s,7r,7ar)-2-(ethylamino)-5-(hydroxymethyl)-5, 6,7,7A-tetrahydro-3AH-pyrano[3,2-d][1,3]thiazole-6,7-diol · ligand · 2 copies · chains B, D, A
• ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
• ACT · Acetate ion · additive · 2 copies · chains A, D, B, C
• PGE · Triethylene glycol · additive · chains B, D
• EDO · 1,2-ethanediol · additive · chains B, C
• CIT · Citric acid · additive · chains A, B, D

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

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• A–D · 508 Ų buried · 7 hydrogen bonds · protein-protein
• B–C · 493 Ų buried · 6 hydrogen bonds · protein-protein
• C–D · 463 Ų buried · 9 hydrogen bonds · protein-protein
• B–D · 460 Ų buried · 9 hydrogen bonds · protein-protein
• A–B · 453 Ų buried · 8 hydrogen bonds · protein-protein

Compared structures

• 5NEL · Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in… · the same entry in another collection · chain A against A, TM-score 1.00
• Q81EJ6 · AlphaFold monomer V2.0 prediction for peptidoglycan-N- acetylglucosamine deacetylase… · a predicted model of the same protein · 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 Q81EJ6
• Elsewhere: RCSB PDB 5NEL · PDBe 5NEL · UniProt Q81EJ6