MolNFT v1 · #14986 · protein
Bha of UKR/63
1MQL · Hemagglutinin HA1 chain: “Bha of UKR/63”. X-ray diffraction, 3 ligands (NDG, NAG, MAN), 13 pockets (best druggability 0.88). MolNFT v1 #14986 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1MQL
- Type
- protein
- Length
- 1,470 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemagglutinin HA1 chain; Hemagglutinin HA2 chain
- UniProt
- P03442
- Ligands
- NDG, NAG, MAN
- Pockets
- 13 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D, G | Hemagglutinin HA1 chain | protein | 318 | 10% helix, 36% strand | P03442 |
| B, E, H | Hemagglutinin HA2 chain | protein | 172 | 52% helix, 10% strand | P03442 |
Ligands and binding sites
- NDG · 2-acetamido-2-deoxy-alpha-D-glucopyranose · sugar · 12 copies · chains A, B, D, E, G, H
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 7 copies · chains A, B, G, D, H
- MAN · alpha-D-mannopyranose · sugar · 6 copies · chains A, D, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 908 | 0.88 | 0.90 | 97 | empty |
| 2 | 555 | 0.84 | 0.90 | 48 | empty |
| 3 | 885 | 0.77 | 0.80 | 91 | empty |
| 4 | 1185 | 0.77 | 0.79 | 120 | empty |
| 5 | 334 | 0.73 | 0.85 | 27 | empty |
Interfaces
15 interfaces between chains.
- D–E · 2985 Ų buried · 45 hydrogen bonds · protein-protein
- G–H · 2951 Ų buried · 51 hydrogen bonds · protein-protein
- A–B · 2894 Ų buried · 38 hydrogen bonds · protein-protein
- E–H · 1487 Ų buried · 24 hydrogen bonds · protein-protein
- B–E · 1454 Ų buried · 28 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 disulfide (disulfide).
Compared structures
- 1MQL · BHA of Ukr/63 · 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 P03442
- Elsewhere: RCSB PDB 1MQL · PDBe 1MQL · UniProt P03442
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