MolNFT v1 · #142076 · protein
Crystal structure of monkey TLR7 in complex with gardiquimod
5ZSG · Toll-like receptor 7: “Crystal structure of monkey TLR7 in complex with gardiquimod”. X-ray diffraction, 3 ligands (9K3, NAG, SO4), 20 pockets (best druggability 0.69). MolNFT v1 #142076 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5ZSG
- Type
- protein
- Length
- 1,544 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toll-like receptor 7
- UniProt
- G7NS93
- Ligands
- 9K3, NAG, SO4
- Pockets
- 20 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 13% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A | Toll-like receptor 7 | protein | 772 | 13% helix, 16% strand | G7NS93 |
Ligands and binding sites
- 9K3 · 1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol · ligand · 2 copies · chains B, A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 19 copies · chains B, A
- SO4 · Sulfate ion · ion · 8 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 436 | 0.69 | 0.80 | 67 | SO4 |
| 2 | 281 | 0.68 | 0.83 | 55 | empty |
| 3 | 314 | 0.68 | 0.82 | 58 | empty |
| 4 | 515 | 0.66 | 0.78 | 56 | NAG |
| 5 | 255 | 0.62 | 0.80 | 31 | 9K3, SO4 |
Interfaces
1 interface between chains.
- B–A · 2343 Ų buried · 39 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 disulfide, 15 glycan (disulfide, N-glycosylation).
Compared structures
- 5ZSG · Crystal structure of monkey TLR7 in complex with gardiquimod · the same entry in another collection · chain B against B, 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 G7NS93
- Elsewhere: RCSB PDB 5ZSG · PDBe 5ZSG · UniProt G7NS93
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