MolNFT v1 · #147538 · protein
IRAK4 in complex with a type II inhibitor
6EGA · Interleukin-1 receptor-associated kinase 4: “IRAK4 in complex with a type II inhibitor”. X-ray diffraction, 3 ligands (J8A, CO, SO4), 3 pockets (best druggability 0.72). MolNFT v1 #147538 on GenesisL1: 3D structure, binding sites…
- PDB
- 6EGA
- Type
- protein
- Length
- 535 residues
- Chains
- 2
- 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
- J8A, CO, SO4
- Pockets
- 3 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 266 | 42% helix, 15% strand | Q9NWZ3 |
| B | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 269 | 42% helix, 16% strand | Q9NWZ3 |
Ligands and binding sites
- J8A · 3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide · ligand · 2 copies · chains A, B
- CO · Cobalt (II) ion · metal · 6 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, 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 | 405 | 0.72 | 0.83 | 52 | empty |
| 2 | 468 | 0.71 | 0.81 | 42 | J8A |
| 3 | 425 | 0.70 | 0.81 | 45 | J8A |
Interfaces
1 interface between chains.
- A–B · 692 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6EGA · IRAK4 in complex with a type II inhibitor · 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 6EGA · PDBe 6EGA · UniProt Q9NWZ3
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