MolNFT v1 · #151300 · protein
Structure of full-length influenza hemagglutinin (A/DUCK/ALBERTA/35/76) in complex with FISW84 Fab fragment
6HJQ: “Structure of full-length influenza hemagglutinin (A/DUCK/ALBERTA/35/76) in complex with FISW84 Fab fragment”. Electron microscopy, 4 ligands (NAG, BMA, FUC), 20 pockets (best druggability 0.86). MolNFT v1 #151300 on GenesisL1: 3D…
- PDB
- 6HJQ
- Type
- protein
- Length
- 2,871 residues
- Chains
- 12
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemagglutinin; Heavy chain of FISW84 Fab; Light chain of FISW84 Fab
- UniProt
- Q9WCE0
- Ligands
- NAG, BMA, FUC, MAN
- Pockets
- 20 · best druggability 0.86
Structure
electron microscopy · 4 distinct chains · 17% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E | Hemagglutinin | protein | 324 | 7% helix, 37% strand | Q9WCE0 |
| B, D, F | Hemagglutinin | protein | 203 | 57% helix, 4% strand | Q9WCE0 |
| G, I, K | Heavy chain of FISW84 Fab | protein | 216 | 6% helix, 50% strand | — |
| H, J, L | Light chain of FISW84 Fab | protein | 214 | 6% helix, 48% strand | — |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 30 copies · chains A, B, C, E, D, F
- BMA · beta-D-mannopyranose · sugar · 6 copies
- FUC · alpha-L-fucopyranose · sugar · 3 copies · chains A, C, E
- MAN · alpha-D-mannopyranose · sugar · 3 copies
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 575 | 0.86 | 0.91 | 84 | empty |
| 2 | 605 | 0.77 | 0.83 | 71 | empty |
| 3 | 571 | 0.77 | 0.84 | 68 | empty |
| 4 | 860 | 0.77 | 0.80 | 79 | empty |
| 5 | 699 | 0.74 | 0.80 | 55 | empty |
Interfaces
30 interfaces between chains.
- C–D · 2711 Ų buried · 29 hydrogen bonds · protein-protein
- E–F · 2706 Ų buried · 29 hydrogen bonds · protein-protein
- A–B · 2701 Ų buried · 29 hydrogen bonds · protein-protein
- K–L · 1825 Ų buried · 11 hydrogen bonds · protein-protein
- G–H · 1771 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 30 disulfide, 15 glycan (disulfide, N-glycosylation).
Compared structures
- 6HJQ · Structure of Full-length Influenza Hemagglutinin (A/duck/Alberta/35/76) in complex with… · 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 Q9WCE0
- Elsewhere: RCSB PDB 6HJQ · PDBe 6HJQ · UniProt Q9WCE0
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