MolNFT v1 · #39413 · protein
N8 neuraminidase in complex with oseltamivir
2HT8: “N8 neuraminidase in complex with oseltamivir”. X-ray diffraction, 1 ligand (G39), 2 pockets (best druggability 0.72). MolNFT v1 #39413 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2HT8
- Type
- protein
- Length
- 387 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Neuraminidase
- EC
- 3.2.1.18
- UniProt
- Q07599
- Ligands
- G39
- Pockets
- 2 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Neuraminidase (EC 3.2.1.18) | protein | 387 | 4% helix, 43% strand | Q07599 |
Ligands and binding sites
- G39 · (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy) cyclohex-1-ene-1-carboxylic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 55 | 0.72 | 0.99 | 18 | empty |
| 2 | 278 | 0.63 | 0.81 | 46 | G39 |
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 2HT8 · N8 neuraminidase in complex with oseltamivir · 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 Q07599
- Elsewhere: RCSB PDB 2HT8 · PDBe 2HT8 · UniProt Q07599
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