Shiga-like toxin I B subunit complexed with the bridged-starfish inhibitor

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 46% strand (DSSP).

Ligands and binding sites

• EMB · Methyl-carbamic acid ethyl ester · ligand · 5 copies · chains A, B, C, D, E
• MEC · Ethyl-carbamic acid methyl ester · ligand · 5 copies · chains A, B, C, D, E
• GAL · beta-D-galactopyranose · sugar · 10 copies · chains A, B, C, D, E
• GLC · alpha-D-glucopyranose · sugar · 5 copies · chains A, B, C, D, E

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.

Interfaces

5 interfaces between chains.

• A–B · 678 Ų buried · 11 hydrogen bonds · protein-protein
• A–E · 672 Ų buried · 12 hydrogen bonds · protein-protein
• C–D · 672 Ų buried · 12 hydrogen bonds · protein-protein
• D–E · 669 Ų buried · 12 hydrogen bonds · protein-protein
• B–C · 669 Ų buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 5 disulfide (disulfide).

Compared structures

• 1QNU · Shiga-Like Toxin I B Subunit Complexed with the Bridged-Starfish Inhibitor · 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 Q7WZI6
• Elsewhere: RCSB PDB 1QNU · PDBe 1QNU · UniProt Q7WZI6