MolNFT v1 · #88315 · protein
Crystal structure of H5 (VN1194) GLN196ARG mutant haemagglutinin
4CQZ · Hemagglutinin HA1: “Crystal structure of H5 (VN1194) GLN196ARG mutant haemagglutinin”. X-ray diffraction, 3 ligands (NAG, GAL, SIA), 3 pockets (best druggability 0.59). MolNFT v1 #88315 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4CQZ
- 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, GAL, SIA
- Pockets
- 3 · 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 · 6 copies · chains A, B
- 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
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 348 | 0.59 | 0.77 | 57 | empty |
| 2 | 51 | 0.37 | 0.80 | 14 | empty |
| 3 | 57 | 0.35 | 0.78 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2451 Ų buried · 40 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 4CQZ · Crystal Structure of H5 (VN1194) Gln196Arg Mutant Haemagglutinin · 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 4CQZ · PDBe 4CQZ · UniProt Q6DQ34
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