MolNFT v1 · #156187 · protein
Crystal structure of TLR7/CPD-1 (sm-374527) complex
6LVX · Toll-like receptor 7: “Crystal structure of TLR7/CPD-1 (sm-374527) complex”. X-ray diffraction, 3 ligands (EWL, NAG, SO4), 18 pockets (best druggability 0.70). MolNFT v1 #156187 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6LVX
- 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
- EWL, 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
- EWL · 6-azanyl-2-butoxy-9-(phenylmethyl)-7H-purin-8-one · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 13 copies · chains B, A
- SO4 · Sulfate ion · ion · 6 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, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 531 | 0.70 | 0.80 | 77 | SO4 |
| 2 | 421 | 0.68 | 0.80 | 61 | empty |
| 3 | 572 | 0.66 | 0.77 | 57 | NAG |
| 4 | 253 | 0.66 | 0.83 | 31 | EWL |
| 5 | 189 | 0.63 | 0.83 | 25 | EWL |
Interfaces
1 interface between chains.
- A–B · 2375 Ų buried · 37 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 disulfide, 12 glycan (disulfide, N-glycosylation).
Compared structures
- 6LVX · Crystal structure of TLR7/Cpd-1 (SM-374527) 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 6LVX · PDBe 6LVX · UniProt B3Y653
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