MolNFT v1 · #156188 · protein
Crystal structure of TLR7/CPD-2 (sm-360320) complex
6LVY · Toll-like receptor 7: “Crystal structure of TLR7/CPD-2 (sm-360320) complex”. X-ray diffraction, 3 ligands (EWU, NAG, SO4), 18 pockets (best druggability 0.70). MolNFT v1 #156188 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6LVY
- Type
- protein
- Length
- 1,542 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toll-like receptor 7
- UniProt
- B3Y653
- Ligands
- EWU, NAG, SO4
- Pockets
- 18 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 13% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Toll-like receptor 7 | protein | 771 | 13% helix, 15% strand | B3Y653 |
Ligands and binding sites
- EWU · 6-azanyl-2-(2-methoxyethoxy)-9-(phenylmethyl)-7H-purin-8-one · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 14 copies · chains A, B
- SO4 · Sulfate ion · ion · 10 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 475 | 0.70 | 0.80 | 75 | SO4 |
| 2 | 490 | 0.70 | 0.80 | 75 | SO4 |
| 3 | 281 | 0.68 | 0.83 | 53 | empty |
| 4 | 278 | 0.65 | 0.81 | 34 | EWU |
| 5 | 265 | 0.65 | 0.82 | 35 | EWU |
Interfaces
1 interface between chains.
- A–B · 2441 Ų buried · 37 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 disulfide, 12 glycan (disulfide, N-glycosylation).
Compared structures
- 6LVY · Crystal structure of TLR7/Cpd-2 (SM-360320) complex · 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 B3Y653
- Elsewhere: RCSB PDB 6LVY · PDBe 6LVY · UniProt B3Y653
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