MolNFT v1 · #56204 · protein
Crystal structure of the TLR1-TLR2 heterodimer induced by binding of a tri-acylated lipopeptide
2Z7X · Toll-like receptor 2, variable lymphocyte receptor B: “Crystal structure of the TLR1-TLR2 heterodimer induced by binding of a tri-acylated lipopeptide”. X-ray diffraction, 5 ligands (PCJ, NAG, MAN), 3 pockets (best druggability…
- PDB
- 2Z7X
- Type
- protein
- Length
- 1,074 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toll-like receptor 2, variable lymphocyte receptor B; Toll-like receptor 1, variable…
- UniProt
- O60603, Q4G1L2, Q15399
- Ligands
- PCJ, NAG, MAN, BMA, NDG
- Pockets
- 3 · best druggability 0.90
Structure
x-ray diffraction · 3 distinct chains · 15% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Toll-like receptor 2, variable lymphocyte receptor B | protein | 549 | 12% helix, 20% strand | O60603, Q4G1L2 |
| B | Toll-like receptor 1, variable lymphocyte receptor B | protein | 520 | 17% helix, 22% strand | Q4G1L2, Q15399 |
| C | PAM3CSK4 | protein | 5 | 0% helix, 0% strand | — |
Ligands and binding sites
- PCJ · (2R)-3-{[(2S)-3-hydroxy-2-(palmitoylamino)propyl]thio}propane-1,2-diyl dihexadecanoate · ligand · chains A, B, C
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 10 copies · chains B, A
- MAN · alpha-D-mannopyranose · sugar · 2 copies
- BMA · beta-D-mannopyranose · sugar · 2 copies
- NDG · 2-acetamido-2-deoxy-alpha-D-glucopyranose · sugar · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 869 | 0.90 | 0.92 | 94 | PCJ |
| 2 | 333 | 0.60 | 0.78 | 36 | empty |
| 3 | 173 | 0.52 | 0.79 | 26 | empty |
Interfaces
3 interfaces between chains.
- A–B · 888 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 211 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 136 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 disulfide, 7 glycan, 1 covalent (disulfide, N-glycosylation, covalent ligand).
Compared structures
- 2Z7X · Crystal structure of the TLR1-TLR2 heterodimer induced by binding of a tri-acylated… · the same entry in another collection · chain A against A, TM-score 1.00
- O60603 · AlphaFold monomer V2.0 prediction for toll-like receptor 2 (O60603) · a predicted model of the same protein · chain A against A, TM-score 0.96
- Q15399 · AlphaFold monomer V2.0 prediction for toll-like receptor 1 (Q15399) · a predicted model of the same protein · chain B against A, TM-score 0.95
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 O60603
- Every structure of UniProt Q4G1L2
- Every structure of UniProt Q15399
- Elsewhere: RCSB PDB 2Z7X · PDBe 2Z7X · UniProt O60603 · UniProt Q4G1L2 · UniProt Q15399
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.