MolNFT v1 · #142074 · protein + RNA
Crystal structure of monkey TLR7 in complex with imdq and gguccc
5ZSE · Toll-like receptor 7: “Crystal structure of monkey TLR7 in complex with imdq and gguccc”. X-ray diffraction, 3 ligands (IDQ, NAG, SO4), 20 pockets (best druggability 0.69). MolNFT v1 #142074 on GenesisL1: 3D structure, binding sites…
- PDB
- 5ZSE
- Type
- protein + RNA
- Length
- 1,559 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toll-like receptor 7; RNA (5'-R(*GP*UP*CP*CP*C)-3')
- UniProt
- B3Y653
- Ligands
- IDQ, NAG, SO4
- Pockets
- 20 · best druggability 0.69
Structure
x-ray diffraction · 3 distinct chains · 13% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Toll-like receptor 7 | protein | 775 | 13% helix, 15% strand | B3Y653 |
| A | Toll-like receptor 7 | protein | 774 | 13% helix, 15% strand | B3Y653 |
| C, D | RNA (5'-R(*GP*UP*CP*CP*C)-3') | rna | 5 | — | — |
Ligands and binding sites
- IDQ · 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine · ligand · 2 copies · chains B, A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 16 copies · chains B, A
- SO4 · Sulfate ion · ion · 17 copies · chains B, A, D, C
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 | 330 | 0.69 | 0.83 | 55 | empty |
| 2 | 359 | 0.68 | 0.82 | 59 | NAG |
| 3 | 539 | 0.67 | 0.78 | 62 | SO4, NAG |
| 4 | 172 | 0.64 | 0.85 | 35 | empty |
| 5 | 197 | 0.63 | 0.83 | 22 | IDQ, SO4 |
Interfaces
5 interfaces between chains.
- B–A · 2370 Ų buried · 34 hydrogen bonds · protein-protein
- A–C · 711 Ų buried · 17 hydrogen bonds · protein-nucleic
- B–D · 710 Ų buried · 20 hydrogen bonds · protein-nucleic
- A–D · 156 Ų buried · 3 hydrogen bonds · protein-nucleic
- B–C · 154 Ų buried · 3 hydrogen bonds · protein-nucleic
Modifications
Observed in the structure: 18 disulfide, 14 glycan (disulfide, N-glycosylation).
Compared structures
- 5ZSE · Crystal structure of monkey TLR7 in complex with IMDQ and GGUCCC · 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 B3Y653
- Elsewhere: RCSB PDB 5ZSE · PDBe 5ZSE · UniProt B3Y653
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