MolNFT v1 · #185808 · protein
IRAK4 in complex with inhibitor
7QG2 · Interleukin-1 receptor-associated kinase 4: “IRAK4 in complex with inhibitor”. X-ray diffraction, 1 ligand (B6I), 16 pockets (best druggability 0.84). MolNFT v1 #185808 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7QG2
- Type
- protein
- Length
- 1,120 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
- B6I
- Pockets
- 16 · best druggability 0.84
Structure
x-ray diffraction · 4 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 | 281 | 41% helix, 17% strand | Q9NWZ3 |
| B | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 275 | 41% helix, 17% strand | Q9NWZ3 |
| C | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 284 | 40% helix, 16% strand | Q9NWZ3 |
| D | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 280 | 41% helix, 17% strand | Q9NWZ3 |
Ligands and binding sites
- B6I · 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 562 | 0.84 | 0.90 | 73 | empty |
| 2 | 276 | 0.79 | 0.91 | 40 | empty |
| 3 | 763 | 0.74 | 0.79 | 54 | empty |
| 4 | 805 | 0.72 | 0.77 | 57 | empty |
| 5 | 176 | 0.72 | 0.89 | 22 | B6I |
Interfaces
5 interfaces between chains.
- A–D · 681 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 652 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 570 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 560 Ų buried · 6 hydrogen bonds · protein-protein
- C–D · 451 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 8 modified (phosphorylation).
Compared structures
- 7QG2 · 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 7QG2 · PDBe 7QG2 · UniProt Q9NWZ3
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