Research workbench
Influenza a subtype N2 neuraminidase complexed with aromatic BANA111 inhibitor
Analyse Influenza a subtype N2 neuraminidase complexed with aromatic BANA111 inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1INH
- Type
- protein
- Length
- 776 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Influenza a subtype N2 neuraminidase
- EC
- 3.2.1.18
- UniProt
- P06820
- Ligands
- ST6, NAG, BMA, MAN, FUL, FUC, CA
- Pockets
- 5 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 1% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Influenza a subtype N2 neuraminidase (EC 3.2.1.18) | protein | 388 | 1% helix, 44% strand | P06820 |
Ligands and binding sites
- ST6 · 4-(acetylamino)-3-[(aminoacetyl)amino]benzoic acid · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 16 copies · chains A, B
- BMA · beta-D-mannopyranose · sugar · 5 copies · chains B
- MAN · alpha-D-mannopyranose · sugar · 5 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
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 332 | 0.61 | 0.78 | 43 | ST6 |
| 2 | 337 | 0.61 | 0.78 | 42 | ST6 |
| 3 | 244 | 0.60 | 0.80 | 38 | empty |
| 4 | 188 | 0.56 | 0.80 | 28 | empty |
| 5 | 53 | 0.31 | 0.77 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 1615 Ų buried · 27 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 disulfide, 13 glycan (disulfide, N-glycosylation, glycosylation).
Compared structures
- 1INH · Influenza a subtype N2 neuraminidase complexed with aromatic BANA111 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 P06820
- Elsewhere: RCSB PDB 1INH · PDBe 1INH · UniProt P06820
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