MolNFT v1 · #143345 · protein
Structure of pr 10 allergen ara H 8.01 in complex with caffeic acid
6AWU · Ara H 8 allergen: “Structure of pr 10 allergen ara H 8.01 in complex with caffeic acid”. X-ray diffraction, 3 ligands (DHC, NA, CL), 10 pockets (best druggability 0.75). MolNFT v1 #143345 on GenesisL1: 3D structure, binding sites…
- PDB
- 6AWU
- Type
- protein
- Length
- 624 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ara H 8 allergen
- UniProt
- Q6VT83
- Ligands
- DHC, NA, CL
- Pockets
- 10 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Ara H 8 allergen | protein | 156 | 30% helix, 44% strand | Q6VT83 |
Ligands and binding sites
- DHC · Caffeic acid · ligand · 8 copies · chains A, B, C, D
- NA · Sodium ion · metal · 2 copies · chains B, C
- CL · Chloride ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 470 | 0.75 | 0.83 | 51 | DHC |
| 2 | 829 | 0.75 | 0.79 | 99 | DHC |
| 3 | 91 | 0.74 | 0.95 | 22 | DHC |
| 4 | 94 | 0.73 | 0.95 | 22 | DHC |
| 5 | 83 | 0.73 | 0.96 | 22 | DHC |
Interfaces
4 interfaces between chains.
- A–B · 604 Ų buried · 5 hydrogen bonds · protein-protein
- C–D · 575 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 118 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 58 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6AWU · Structure of PR 10 Allergen Ara h 8.01 in complex with caffeic acid · 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 Q6VT83
- Elsewhere: RCSB PDB 6AWU · PDBe 6AWU · UniProt Q6VT83
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