MolNFT v1 · #94793 · protein
Crystal structure of a subtype H17 hemagglutinin homologue from A/LITTLE yellow-shouldered BAT/GUATEMALA/060/2010 (H17N10)
4I78 · Hemagglutinin HA1: “Crystal structure of a subtype H17 hemagglutinin homologue from A/LITTLE yellow-shouldered…”. X-ray diffraction, 2 ligands (NAG, FUC), 10 pockets (best druggability 0.59). MolNFT v1 #94793 on GenesisL1: 3D…
- PDB
- 4I78
- Type
- protein
- Length
- 978 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemagglutinin HA1; Hemagglutinin HA2
- UniProt
- H6QM93
- Ligands
- NAG, FUC
- Pockets
- 10 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 26% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Hemagglutinin HA1 | protein | 319 | 8% helix, 41% strand | H6QM93 |
| C, D | Hemagglutinin HA2 | protein | 170 | 58% helix, 15% strand | H6QM93 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A, B
- FUC · alpha-L-fucopyranose · sugar · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 250 | 0.59 | 0.79 | 44 | empty |
| 2 | 93 | 0.58 | 0.87 | 18 | empty |
| 3 | 163 | 0.57 | 0.81 | 28 | empty |
| 4 | 148 | 0.52 | 0.79 | 23 | empty |
| 5 | 104 | 0.50 | 0.81 | 20 | empty |
Interfaces
2 interfaces between chains.
- B–C · 3062 Ų buried · 45 hydrogen bonds · protein-protein
- A–D · 2960 Ų buried · 43 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 4I78 · Crystal structure of a subtype H17 hemagglutinin homologue from A/little… · 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 H6QM93
- Elsewhere: RCSB PDB 4I78 · PDBe 4I78 · UniProt H6QM93
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