MolNFT v1 · #98803 · protein
The structure of hemagglutinin L226Q mutant (H3 numbering) from a avian-origin H7N9 influenza virus (A/ANHUI/1/2013) in complex with avian receptor analog 3'SLNLN
4LKJ: “The structure of hemagglutinin L226Q mutant (H3 numbering) from a avian-origin H7N9 influenza virus…”. X-ray diffraction, 3 ligands (NAG, GAL, SIA), 5 pockets (best druggability 0.59). MolNFT v1 #98803 on GenesisL1: 3D structure…
- PDB
- 4LKJ
- Type
- protein
- Length
- 482 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemagglutinin
- Ligands
- NAG, GAL, SIA
- Pockets
- 5 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 22% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemagglutinin | protein | 314 | 8% helix, 40% strand | — |
| B | Hemagglutinin | protein | 168 | 49% helix, 10% strand | — |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B
- GAL · beta-D-galactopyranose · sugar · chains A
- SIA · N-acetyl-alpha-neuraminic acid · sugar · chains A
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 | 236 | 0.59 | 0.80 | 25 | empty |
| 2 | 166 | 0.50 | 0.78 | 25 | empty |
| 3 | 111 | 0.44 | 0.78 | 20 | empty |
| 4 | 64 | 0.32 | 0.75 | 14 | SIA |
| 5 | 54 | 0.25 | 0.72 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 2995 Ų buried · 32 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 4LKJ · The structure of hemagglutinin L226Q mutant (H3 numbering) from a avian-origin H7N9… · 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
- Elsewhere: RCSB PDB 4LKJ · PDBe 4LKJ
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