Crystal structure of AD37 fiber knob in complex with trivalent sialic acid inhibitor ME0461

Structure

x-ray diffraction · 2 distinct chains · 3% helix, 45% strand (DSSP).

Ligands and binding sites

• 425 · 2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)ethyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid · ligand · chains A, B, C
• ZN · Zinc ion · metal · 4 copies · chains A, B, C
• ACT · Acetate ion · additive · 7 copies · chains A, C, 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

3 interfaces between chains.

• A–C · 1051 Ų buried · 19 hydrogen bonds · protein-protein
• B–C · 1033 Ų buried · 17 hydrogen bonds · protein-protein
• A–B · 1033 Ų buried · 19 hydrogen bonds · protein-protein

Compared structures

• 4XQB · Crystal structure of AD37 fiber knob in complex with trivalent sialic acid 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 Q64823
• Elsewhere: RCSB PDB 4XQB · PDBe 4XQB · UniProt Q64823