MolNFT v1 · #53328 · protein
Structure of influenza H2 duck ontario hemagglutinin with avian receptor
2WR3: “Structure of influenza H2 duck ontario hemagglutinin with avian receptor”. X-ray diffraction, 3 ligands (NAG, GAL, SIA), 20 pockets (best druggability 0.83). MolNFT v1 #53328 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2WR3
- Type
- protein
- Length
- 1,457 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemagglutinin
- Ligands
- NAG, GAL, SIA
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemagglutinin | protein | 485 | 23% helix, 29% strand | — |
| B, C | Hemagglutinin | protein | 486 | 23% helix, 30% strand | — |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar
- 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
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 158 | 0.83 | 0.98 | 22 | empty |
| 2 | 949 | 0.80 | 0.82 | 86 | empty |
| 3 | 622 | 0.78 | 0.84 | 88 | empty |
| 4 | 290 | 0.78 | 0.89 | 37 | empty |
| 5 | 292 | 0.77 | 0.89 | 41 | empty |
Interfaces
3 interfaces between chains.
- A–C · 2427 Ų buried · 34 hydrogen bonds · protein-protein
- A–B · 2393 Ų buried · 39 hydrogen bonds · protein-protein
- B–C · 2348 Ų buried · 29 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 disulfide (disulfide).
Compared structures
- 2WR3 · structure of influenza H2 duck Ontario hemagglutinin with avian receptor · 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 2WR3 · PDBe 2WR3
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