Research workbench
Crystal structure of mouse TLR9 in complex with inhibitory DNA4084 (form 1)
Analyse Crystal structure of mouse TLR9 in complex with inhibitory DNA4084 (form 1) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3WPG
- Type
- protein + DNA
- Length
- 739 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toll-like receptor 9; DNA (5'-D(*CP*CP*TP*GP*GP*AP*TP*GP*GP*GP*AP*A)-3')
- UniProt
- Q9EQU3
- Ligands
- NAG, SO4
- Pockets
- 4 · best druggability 0.58
Structure
x-ray diffraction · 2 distinct chains · 9% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Toll-like receptor 9 | protein | 728 | 9% helix, 17% strand | Q9EQU3 |
| B | DNA (5'-D(*CP*CP*TP*GP*GP*AP*TP*GP*GP*GP*AP*A)-3') | dna | 11 | — | — |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 74 | 0.58 | 0.89 | 15 | SO4 |
| 2 | 99 | 0.58 | 0.86 | 22 | empty |
| 3 | 214 | 0.54 | 0.78 | 44 | empty |
| 4 | 69 | 0.35 | 0.76 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1123 Ų buried · 29 hydrogen bonds · protein-nucleic
Modifications
Observed in the structure: 8 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 3WPG · Crystal structure of mouse TLR9 in complex with inhibitory DNA4084 (form 1) · the same entry in another collection · chain A against A, TM-score 1.00
- Q9EQU3 · AlphaFold monomer V2.0 prediction for toll-like receptor 9 (Q9EQU3) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q9EQU3
- Elsewhere: RCSB PDB 3WPG · PDBe 3WPG · UniProt Q9EQU3
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