MolNFT v1 · #53327 · protein
Structure of influenza H2 avian hemagglutinin with avian receptor
2WR2: “Structure of influenza H2 avian hemagglutinin with avian receptor”. X-ray diffraction, 3 ligands (NAG, GAL, SIA), 20 pockets (best druggability 0.81). MolNFT v1 #53327 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2WR2
- Type
- protein
- Length
- 1,465 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 0.81
Structure
x-ray diffraction · 3 distinct chains · 23% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemagglutinin | protein | 490 | 24% helix, 31% strand | — |
| B | Hemagglutinin | protein | 490 | 23% helix, 31% strand | — |
| C | Hemagglutinin | protein | 485 | 24% helix, 31% strand | — |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 copies · chains C, A
- GAL · beta-D-galactopyranose · sugar · 2 copies · chains B, C
- SIA · N-acetyl-alpha-neuraminic acid · sugar · 2 copies · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 154 | 0.81 | 0.97 | 25 | empty |
| 2 | 1117 | 0.78 | 0.80 | 89 | empty |
| 3 | 334 | 0.72 | 0.85 | 48 | empty |
| 4 | 220 | 0.71 | 0.87 | 37 | empty |
| 5 | 285 | 0.70 | 0.84 | 35 | empty |
Interfaces
3 interfaces between chains.
- B–C · 2553 Ų buried · 31 hydrogen bonds · protein-protein
- A–C · 2501 Ų buried · 27 hydrogen bonds · protein-protein
- A–B · 2358 Ų buried · 37 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 15 disulfide (disulfide).
Compared structures
- 2WR2 · structure of influenza H2 avian 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 2WR2 · PDBe 2WR2
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