MolNFT v1 · #158936 · protein
Structure of the IRAK4 kinase domain with compound 41
6O95 · Interleukin-1 receptor-associated kinase 4: “Structure of the IRAK4 kinase domain with compound 41”. X-ray diffraction, 2 ligands (LSV, SO4), 13 pockets (best druggability 0.85). MolNFT v1 #158936 on GenesisL1: 3D structure, binding…
- PDB
- 6O95
- Type
- protein
- Length
- 1,148 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
- LSV, SO4
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 291 | 42% helix, 18% strand | Q9NWZ3 |
| B | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 279 | 43% helix, 19% strand | Q9NWZ3 |
| C | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 286 | 42% helix, 19% strand | Q9NWZ3 |
| D | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 292 | 42% helix, 17% strand | Q9NWZ3 |
Ligands and binding sites
- LSV · N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 3 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 825 | 0.85 | 0.88 | 120 | LSV |
| 2 | 302 | 0.77 | 0.88 | 51 | empty |
| 3 | 927 | 0.73 | 0.77 | 69 | empty |
| 4 | 635 | 0.72 | 0.79 | 47 | empty |
| 5 | 162 | 0.72 | 0.90 | 29 | LSV |
Interfaces
5 interfaces between chains.
- C–D · 745 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 688 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 569 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 550 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 267 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 11 modified (phosphorylation).
Compared structures
- 6O95 · Structure of the IRAK4 kinase domain with compound 41 · 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 6O95 · PDBe 6O95 · UniProt Q9NWZ3
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