Complex of fimh lectin with a tazman (thiazolylaminomannosides) family member known as potent anti-adhesive agent at 2.6 a resolution

Structure

x-ray diffraction · 1 distinct chain · 6% helix, 53% strand (DSSP).

Ligands and binding sites

• XKA · [2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) methanone · ligand · 2 copies · chains A, B
• NI · Nickel (II) ion · metal · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 535 Ų buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

• 5MTS · Complex of FimH lectin with a TazMan (thiazolylaminomannosides) family member known as… · 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 B 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 5MTS · PDBe 5MTS · UniProt P08191