MolNFT v1 · #165056 · protein
IRAK4 in complex with inhibitor
6THX · Interleukin-1 receptor-associated kinase 4: “IRAK4 in complex with inhibitor”. X-ray diffraction, 1 ligand (N9Z), 4 pockets (best druggability 0.72). MolNFT v1 #165056 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6THX
- Type
- protein
- Length
- 562 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
- N9Z
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 2 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 | 279 | 41% helix, 16% strand | Q9NWZ3 |
| B | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 283 | 41% helix, 17% strand | Q9NWZ3 |
Ligands and binding sites
- N9Z · 2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 511 | 0.72 | 0.81 | 64 | N9Z |
| 2 | 750 | 0.70 | 0.77 | 50 | empty |
| 3 | 336 | 0.70 | 0.83 | 38 | N9Z |
| 4 | 94 | 0.33 | 0.73 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 650 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 6THX · IRAK4 in complex with 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 6THX · PDBe 6THX · UniProt Q9NWZ3
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