MolNFT v1 · #5138 · protein
Structure of the multifunctional paramyxovirus hemagglutinin- neuraminidase
1E8U · Hemagglutinin-neuraminidase: “Structure of the multifunctional paramyxovirus hemagglutinin- neuraminidase”. X-ray diffraction, 3 ligands (NAG, SLB, CA), 7 pockets (best druggability 0.63). MolNFT v1 #5138 on GenesisL1: 3D structure…
- PDB
- 1E8U
- Type
- protein
- Length
- 895 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemagglutinin-neuraminidase
- EC
- 3.2.1.18
- UniProt
- Q9Q2W5
- Ligands
- NAG, SLB, CA
- Pockets
- 7 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 8% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemagglutinin-neuraminidase (EC 3.2.1.18) | protein | 446 | 8% helix, 45% strand | Q9Q2W5 |
| B | Hemagglutinin-neuraminidase (EC 3.2.1.18) | protein | 449 | 7% helix, 44% strand | Q9Q2W5 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 copies · chains A, B
- SLB · N-acetyl-beta-neuraminic acid · sugar · 2 copies · chains A, 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
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 301 | 0.63 | 0.80 | 41 | SLB |
| 2 | 256 | 0.60 | 0.80 | 29 | SLB |
| 3 | 110 | 0.47 | 0.80 | 21 | empty |
| 4 | 103 | 0.46 | 0.80 | 20 | empty |
| 5 | 137 | 0.46 | 0.77 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 765 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 1E8U · Structure of the multifunctional paramyxovirus hemagglutinin-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 Q9Q2W5
- Elsewhere: RCSB PDB 1E8U · PDBe 1E8U · UniProt Q9Q2W5
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