The synthesis, biological evaluation and structural insights of unsaturated 3-N-substituted sialic acids as probes of human parainfluenza virus-3 haemagglutinin-neuraminidase

Structure

x-ray diffraction · 2 distinct chains · 6% helix, 46% strand (DSSP).

Ligands and binding sites

• 8LM · 2,6-anhydro-3,5-dideoxy-5-[(2-methylpropanoyl)amino]-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-enoni c acid · ligand · 3 copies · chains A, B
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 6 copies · chains A, B
• BMA · beta-D-mannopyranose · sugar · 2 copies · chains A, B
• MAN · alpha-D-mannopyranose · sugar · chains A
• CA · Calcium ion · metal · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 3 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
• GOL · Glycerol · additive · chains B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 1721 Ų buried · 19 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 14 disulfide, 4 glycan (disulfide, N-glycosylation).

Compared structures

• 6C0M · The synthesis, biological evaluation and structural insights of unsaturated… · 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 G8G134
• Elsewhere: RCSB PDB 6C0M · PDBe 6C0M · UniProt G8G134