Crystal structure of fimh in complex with a tetraflourinated biphenyl alpha D-mannoside

Structure

x-ray diffraction · 1 distinct chain · 6% helix, 51% strand (DSSP).

Ligands and binding sites

• EJK · 4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · chains A
• EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A, B

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

1 interface between chains.

• A–B · 59 Ų buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

• 6G2R · Crystal structure of FimH in complex with a tetraflourinated biphenyl alpha D-mannoside · 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 0.83

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 6G2R · PDBe 6G2R · UniProt P08191