MolNFT v1 · #136107 · protein
Crystal structure of IRAK4 in complex with compound 30
5UIU · Interleukin-1 receptor-associated kinase 4: “Crystal structure of IRAK4 in complex with compound 30”. X-ray diffraction, 1 ligand (8CG), 3 pockets (best druggability 0.82). MolNFT v1 #136107 on GenesisL1: 3D structure, binding sites…
- PDB
- 5UIU
- Type
- protein
- Length
- 579 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
- 8CG
- Pockets
- 3 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 289 | 40% helix, 18% strand | Q9NWZ3 |
| B | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 290 | 42% helix, 19% strand | Q9NWZ3 |
Ligands and binding sites
- 8CG · 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide · ligand · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1101 | 0.82 | 0.83 | 112 | 8CG |
| 2 | 473 | 0.73 | 0.82 | 61 | 8CG |
| 3 | 103 | 0.39 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 544 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (phosphorylation).
Compared structures
- 5UIU · Crystal structure of IRAK4 in complex with compound 30 · 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 5UIU · PDBe 5UIU · UniProt Q9NWZ3
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