MolNFT v1 · #88310 · protein
H5 (VN1194) ASN186LYS mutant haemagglutinin in complex with human receptor analogue 6'SLN
4CQU · Hemagglutinin HA1: “H5 (VN1194) ASN186LYS mutant haemagglutinin in complex with human receptor analogue 6'SLN”. X-ray diffraction, 5 ligands (NAG, MAN, BMA), 4 pockets (best druggability 0.59). MolNFT v1 #88310 on GenesisL1: 3D…
- PDB
- 4CQU
- Type
- protein
- Length
- 483 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemagglutinin HA1; Hemagglutinin HA2
- UniProt
- Q6DQ34
- Ligands
- NAG, MAN, BMA, GAL, SIA
- Pockets
- 4 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemagglutinin HA1 | protein | 321 | 9% helix, 40% strand | Q6DQ34 |
| B | Hemagglutinin HA2 | protein | 162 | 51% helix, 14% strand | Q6DQ34 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A, B
- MAN · alpha-D-mannopyranose · sugar · 2 copies
- BMA · beta-D-mannopyranose · sugar · 2 copies
- GAL · beta-D-galactopyranose · sugar · chains A
- SIA · N-acetyl-alpha-neuraminic acid · sugar · chains A
- MPO · 3[N-morpholino]propane sulfonic acid · additive · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 314 | 0.59 | 0.77 | 42 | empty |
| 2 | 54 | 0.40 | 0.81 | 15 | empty |
| 3 | 56 | 0.29 | 0.74 | 13 | empty |
| 4 | 53 | 0.28 | 0.74 | 15 | SIA |
Interfaces
1 interface between chains.
- A–B · 2477 Ų buried · 36 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 5 glycan (disulfide, N-glycosylation).
Compared structures
- 4CQU · H5 (VN1194) Asn186Lys Mutant Haemagglutinin in Complex with Human Receptor Analogue 6'SLN · 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 Q6DQ34
- Elsewhere: RCSB PDB 4CQU · PDBe 4CQU · UniProt Q6DQ34
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