MolNFT v1 · #108667 · protein
The crystal structure of hemagglutinin from 1968 H3N2 influenza virus
4WE4 · Hemagglutinin HA1 chain: “The crystal structure of hemagglutinin from 1968 H3N2 influenza virus”. X-ray diffraction, 3 ligands (NAG, MAN, BMA), 4 pockets (best druggability 0.60). MolNFT v1 #108667 on GenesisL1: 3D structure…
- PDB
- 4WE4
- Type
- protein
- Length
- 493 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemagglutinin HA1 chain; Hemagglutinin HA2 chain
- UniProt
- Q91MA7
- Ligands
- NAG, MAN, BMA
- Pockets
- 4 · best druggability 0.60
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemagglutinin HA1 chain | protein | 321 | 10% helix, 40% strand | Q91MA7 |
| B | Hemagglutinin HA2 chain | protein | 172 | 51% helix, 14% strand | Q91MA7 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 11 copies · chains A, B
- MAN · alpha-D-mannopyranose · sugar · 4 copies
- BMA · beta-D-mannopyranose · sugar · 3 copies
- PEG · Di(hydroxyethyl)ether · additive · 7 copies · chains A, B
- PE5 · 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol · additive · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 60 | 0.60 | 0.91 | 18 | PEG |
| 2 | 67 | 0.51 | 0.86 | 16 | empty |
| 3 | 147 | 0.42 | 0.75 | 21 | PE5 |
| 4 | 71 | 0.34 | 0.76 | 21 | PEG |
Interfaces
1 interface between chains.
- A–B · 3083 Ų buried · 49 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 6 glycan (disulfide, N-glycosylation).
Compared structures
- 4WE4 · The crystal structure of hemagglutinin from 1968 H3N2 influenza virus · 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 Q91MA7
- Elsewhere: RCSB PDB 4WE4 · PDBe 4WE4 · UniProt Q91MA7
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