Crystal structure of a FIMH*DSF complex from E.COLI K12 with bound heptyl alpha-D-mannopyrannoside

Structure

x-ray diffraction · 2 distinct chains · 3% helix, 52% strand (DSSP).

Ligands and binding sites

• KGM · heptyl alpha-D-mannopyranoside · ligand · 4 copies · chains A, C, E, G
• SO4 · Sulfate ion · ion · 2 copies · chains A, G, C

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

Pockets

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

Interfaces

12 interfaces between chains.

• C–E · 1302 Ų buried · 8 hydrogen bonds · protein-protein
• C–D · 1105 Ų buried · 28 hydrogen bonds · protein-protein
• A–B · 1100 Ų buried · 33 hydrogen bonds · protein-protein
• E–F · 1097 Ų buried · 30 hydrogen bonds · protein-protein
• G–H · 1073 Ų buried · 32 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

• 4XOB · Crystal structure of a FimH*DsF complex from E.coli K12 with bound heptyl… · the same entry in another collection · chain H against H, TM-score 1.00
• P08191 · AlphaFold monomer V2.0 prediction for type 1 fimbrin D-mannose specific adhesin (P08191) · a predicted model of the same protein · chain C against A, TM-score 0.96

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 P08191
• Every structure of UniProt C9QSZ9
• Elsewhere: RCSB PDB 4XOB · PDBe 4XOB · UniProt P08191 · UniProt C9QSZ9