Research workbench
Crystal structure of the unphosphorylated IRAK4 kinase domain bound to a type I inhibitor
Analyse Crystal structure of the unphosphorylated IRAK4 kinase domain bound to a type I… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6EGE
- Type
- protein
- Length
- 554 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
- DL1
- Pockets
- 8 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 284 | 41% helix, 17% strand | Q9NWZ3 |
| A | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 270 | 44% helix, 17% strand | Q9NWZ3 |
Ligands and binding sites
- DL1 · N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide · ligand · 2 copies · chains D, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 419 | 0.71 | 0.82 | 57 | DL1 |
| 2 | 246 | 0.65 | 0.82 | 33 | DL1 |
| 3 | 50 | 0.65 | 0.95 | 20 | empty |
| 4 | 177 | 0.56 | 0.80 | 19 | empty |
| 5 | 88 | 0.47 | 0.81 | 24 | empty |
Interfaces
1 interface between chains.
- D–A · 1212 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 6EGE · Crystal structure of the unphosphorylated IRAK4 kinase domain Bound to a type I inhibitor · the same entry in another collection · chain D against D, 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 6EGE · PDBe 6EGE · UniProt Q9NWZ3
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