MolNFT v1 · #107830 · protein
Structure of the A_CANINE_COLORADO_17864_06 H3 haemagglutinin MET29ILE mutant
4UOA · HA1: “Structure of the A_CANINE_COLORADO_17864_06 H3 haemagglutinin MET29ILE mutant”. X-ray diffraction, 4 ligands (NAG, BMA, MAN), 4 pockets (best druggability 0.64). MolNFT v1 #107830 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4UOA
- Type
- protein
- Length
- 496 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HA1; HA2
- UniProt
- E0UVR5
- Ligands
- NAG, BMA, MAN, SO4
- Pockets
- 4 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HA1 | protein | 324 | 10% helix, 40% strand | E0UVR5 |
| B | HA2 | protein | 172 | 52% helix, 15% strand | E0UVR5 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 11 copies · chains A
- BMA · beta-D-mannopyranose · sugar · 4 copies
- MAN · alpha-D-mannopyranose · sugar · 2 copies
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 51 | 0.64 | 0.95 | 18 | empty |
| 2 | 79 | 0.59 | 0.88 | 17 | empty |
| 3 | 88 | 0.36 | 0.75 | 23 | empty |
| 4 | 75 | 0.33 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 3153 Ų buried · 48 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 6 glycan (disulfide, N-glycosylation).
Compared structures
- 4UOA · Structure of the A_Canine_Colorado_17864_06 H3 haemagglutinin Met29Ile mutant · 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 E0UVR5
- Elsewhere: RCSB PDB 4UOA · PDBe 4UOA · UniProt E0UVR5
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