MolNFT v1 · #88312 · protein
H5 (tyty) DEL133/ILE155THR mutant haemagglutinin in complex with avian receptor analogue 3'SLN
4CQW · Haemagglutinin HA1: “H5 (tyty) DEL133/ILE155THR mutant haemagglutinin in complex with avian receptor analogue 3'SLN”. X-ray diffraction, 4 ligands (NAG, GAL, SIA), 16 pockets (best druggability 0.84). MolNFT v1 #88312 on GenesisL1…
- PDB
- 4CQW
- Type
- protein
- Length
- 1,457 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Haemagglutinin HA1; Haemagglutinin HA2
- UniProt
- Q207Z6
- Ligands
- NAG, GAL, SIA, PO4
- Pockets
- 16 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 19% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Haemagglutinin HA1 | protein | 324 | 10% helix, 41% strand | Q207Z6 |
| B, D, F | Haemagglutinin HA2 | protein | 163 | 55% helix, 15% strand | Q207Z6 |
| C, E | Haemagglutinin HA1 | protein | 322 | 10% helix, 41% strand | Q207Z6 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 12 copies · chains A, C, E
- GAL · beta-D-galactopyranose · sugar · 3 copies · chains A, C, E
- SIA · N-acetyl-alpha-neuraminic acid · sugar · 3 copies · chains A, C, E
- PO4 · Phosphate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1198 | 0.84 | 0.85 | 136 | empty |
| 2 | 957 | 0.73 | 0.77 | 105 | empty |
| 3 | 55 | 0.72 | 0.99 | 15 | empty |
| 4 | 55 | 0.71 | 0.99 | 16 | empty |
| 5 | 336 | 0.65 | 0.80 | 50 | empty |
Interfaces
15 interfaces between chains.
- A–B · 2628 Ų buried · 40 hydrogen bonds · protein-protein
- E–F · 2553 Ų buried · 43 hydrogen bonds · protein-protein
- C–D · 2550 Ų buried · 39 hydrogen bonds · protein-protein
- B–F · 1341 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 1331 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 disulfide, 9 glycan (disulfide, N-glycosylation).
Compared structures
- 4CQW · H5 (tyTy) Del133/Ile155Thr Mutant Haemagglutinin in Complex with Avian Receptor Analogue… · 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 Q207Z6
- Elsewhere: RCSB PDB 4CQW · PDBe 4CQW · UniProt Q207Z6
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