Crystal structure of fimh in complex with a squaryl-phenyl alpha-D- mannopyranoside derivative

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 51% strand (DSSP).

Ligands and binding sites

• 3XO · 2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside · ligand · 3 copies · chains A, B, C
• SO4 · Sulfate ion · ion

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

Pockets

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

Interfaces

3 interfaces between chains.

• A–B · 511 Ų buried · 11 hydrogen bonds · protein-protein
• A–C · 329 Ų buried · 0 hydrogen bonds · protein-protein
• B–C · 122 Ų buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

• 4X5R · Crystal structure of FimH in complex with a squaryl-phenyl alpha-D-mannopyranoside… · the same entry in another collection · chain A against A, 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 A against A, TM-score 0.82

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
• Elsewhere: RCSB PDB 4X5R · PDBe 4X5R · UniProt P08191