MolNFT v1 · #113913 · protein
Crystal structure of human TLR8 in complex with mb-568
5AWA · Toll-like receptor 8: “Crystal structure of human TLR8 in complex with mb-568”. X-ray diffraction, 4 ligands (M8D, NAG, BMA), 4 pockets (best druggability 0.68). MolNFT v1 #113913 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5AWA
- Type
- protein
- Length
- 735 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toll-like receptor 8
- UniProt
- Q9NR97
- Ligands
- M8D, NAG, BMA, MAN
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 12% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Toll-like receptor 8 | protein | 735 | 12% helix, 15% strand | Q9NR97 |
Ligands and binding sites
- M8D · 5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 12 copies · chains A
- BMA · beta-D-mannopyranose · sugar · 2 copies · chains A
- MAN · alpha-D-mannopyranose · sugar · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 564 | 0.68 | 0.78 | 62 | NAG |
| 2 | 128 | 0.57 | 0.83 | 27 | empty |
| 3 | 55 | 0.35 | 0.79 | 18 | NAG |
| 4 | 50 | 0.24 | 0.72 | 16 | empty |
Modifications
Observed in the structure: 9 glycan, 6 disulfide (N-glycosylation, disulfide).
Compared structures
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 Q9NR97
- Elsewhere: RCSB PDB 5AWA · PDBe 5AWA · UniProt Q9NR97
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