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Structures of aromatic inhibitors of influenza virus neuraminidase
Analyse Structures of aromatic inhibitors of influenza virus neuraminidase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1IVG
- Type
- protein
- Length
- 776 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.9
- Source
- Influenza A virus (strain A/Tokyo/3/1967 H2N2)
- Molecule
- Influenza a subtype N2 neuraminidase
- EC
- 3.2.1.18
- UniProt
- P06820
- Ligands
- NAG, MAN, BMA, FUL, FUC, CA
- Pockets
- 4 · best druggability 0.61
Structure
x-ray diffraction · resolution 1.9 · 1 distinct chain · 2% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Influenza a subtype N2 neuraminidase (EC 3.2.1.18) | protein | 388 | 2% helix, 46% strand | P06820 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 16 copies · chains A, B
- MAN · alpha-D-mannopyranose · sugar · 6 copies · chains B, A
- BMA · beta-D-mannopyranose · sugar · 4 copies · chains B
- FUL · beta-L-fucopyranose · sugar · chains A, B
- FUC · alpha-L-fucopyranose · sugar · chains B
- CA · Calcium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 325 | 0.61 | 0.78 | 44 | empty |
| 2 | 319 | 0.59 | 0.78 | 36 | empty |
| 3 | 153 | 0.56 | 0.81 | 25 | empty |
| 4 | 181 | 0.53 | 0.79 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 1667 Ų buried · 31 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 disulfide, 14 glycan (disulfide, N-glycosylation, glycosylation).
Compared structures
- 1IVG · Structures of aromatic inhibitors of influenza virus neuraminidase · 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 P06820
- Elsewhere: RCSB PDB 1IVG · PDBe 1IVG · UniProt P06820
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