MolNFT v1 · #111346 · protein
IRAK4-inhibitor co-structure
4YO6 · Interleukin-1 receptor-associated kinase 4: “IRAK4-inhibitor co-structure”. X-ray diffraction, 1 ligand (4GD), 17 pockets (best druggability 0.80). MolNFT v1 #111346 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4YO6
- Type
- protein
- Length
- 1,146 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Interleukin-1 receptor-associated kinase 4
- EC
- 2.7.11.1
- UniProt
- Q9NWZ3
- Ligands
- 4GD
- Pockets
- 17 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 289 | 41% helix, 17% strand | Q9NWZ3 |
| B | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 280 | 39% helix, 16% strand | Q9NWZ3 |
| C | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 289 | 40% helix, 17% strand | Q9NWZ3 |
| D | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 288 | 42% helix, 17% strand | Q9NWZ3 |
Ligands and binding sites
- 4GD · N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide · ligand · 5 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 357 | 0.80 | 0.90 | 52 | 4GD |
| 2 | 257 | 0.79 | 0.92 | 40 | empty |
| 3 | 815 | 0.74 | 0.78 | 60 | empty |
| 4 | 180 | 0.73 | 0.90 | 31 | 4GD |
| 5 | 831 | 0.71 | 0.77 | 62 | empty |
Interfaces
5 interfaces between chains.
- A–D · 671 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 629 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 594 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 552 Ų buried · 4 hydrogen bonds · protein-protein
- C–D · 360 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (phosphorylation).
Compared structures
- 4YO6 · Irak4-inhibitor co-structure · 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 Q9NWZ3
- Elsewhere: RCSB PDB 4YO6 · PDBe 4YO6 · UniProt Q9NWZ3
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.