MolNFT v1 · #104853 · protein
Crystal structure of neuramnidase N7 complexed with oseltamivir
4QN7 · Neuraminidase: “Crystal structure of neuramnidase N7 complexed with oseltamivir”. X-ray diffraction, 4 ligands (G39, NAG, BMA), 5 pockets (best druggability 0.78). MolNFT v1 #104853 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4QN7
- Type
- protein
- Length
- 780 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Neuraminidase
- UniProt
- Q20R18
- Ligands
- G39, NAG, BMA, CA
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Neuraminidase | protein | 390 | 4% helix, 45% strand | Q20R18 |
Ligands and binding sites
- G39 · (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy) cyclohex-1-ene-1-carboxylic acid · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 10 copies · chains A, B
- BMA · beta-D-mannopyranose · sugar · 2 copies
- 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1111 | 0.78 | 0.80 | 100 | G39 |
| 2 | 277 | 0.62 | 0.80 | 42 | G39 |
| 3 | 52 | 0.33 | 0.78 | 15 | empty |
| 4 | 67 | 0.32 | 0.76 | 15 | empty |
| 5 | 56 | 0.32 | 0.77 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 150 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 18 disulfide, 6 glycan (disulfide, N-glycosylation).
Compared structures
- 4QN7 · Crystal structure of neuramnidase N7 complexed with Oseltamivir · the same entry in another collection · chain B against B, 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 Q20R18
- Elsewhere: RCSB PDB 4QN7 · PDBe 4QN7 · UniProt Q20R18
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.