Complex of neuraminidase from H1N1 influenza virus in complex with oseltamivir triazol derivative

Structure

x-ray diffraction · 1 distinct chain · 3% helix, 45% strand (DSSP).

Ligands and binding sites

• GJT · (3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1, 2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid · ligand · 4 copies · chains A, B, C, D
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 16 copies · chains A, B, C, D
• FUC · alpha-L-fucopyranose · sugar · 6 copies · chains A, B, C, D
• MAN · alpha-D-mannopyranose · sugar · 2 copies
• BMA · beta-D-mannopyranose · sugar
• CA · Calcium ion · metal · 8 copies · chains A, B, C, D
• EDO · 1,2-ethanediol · additive · 29 copies · chains A, B, C, D
• PGE · Triethylene glycol · additive · chains D

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

Pockets

14 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• C–D · 1588 Ų buried · 22 hydrogen bonds · protein-protein
• A–B · 1578 Ų buried · 22 hydrogen bonds · protein-protein
• A–D · 1565 Ų buried · 23 hydrogen bonds · protein-protein
• B–C · 1564 Ų buried · 21 hydrogen bonds · protein-protein
• A–C · 19 Ų buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 32 disulfide, 12 glycan (disulfide, N-glycosylation).

Compared structures

• 6HP0 · Complex of Neuraminidase from H1N1 Influenza Virus in Complex with Oseltamivir Triazol… · 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 C6KP13
• Elsewhere: RCSB PDB 6HP0 · PDBe 6HP0 · UniProt C6KP13