MolNFT v1 · #174671 · protein
Crystal structure of IRAK4 kinase in complex with the inhibitor ca- 4948
7C2V · Interleukin-1 receptor-associated kinase 4: “Crystal structure of IRAK4 kinase in complex with the inhibitor ca- 4948”. X-ray diffraction, 1 ligand (FJ0), 13 pockets (best druggability 0.82). MolNFT v1 #174671 on GenesisL1: 3D…
- PDB
- 7C2V
- Type
- protein
- Length
- 1,142 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
- FJ0
- Pockets
- 13 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 289 | 42% helix, 17% strand | Q9NWZ3 |
| B | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 284 | 40% helix, 17% strand | Q9NWZ3 |
| C | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 283 | 42% helix, 16% strand | Q9NWZ3 |
| D | Interleukin-1 receptor-associated kinase 4 (EC 2.7.11.1) | protein | 286 | 43% helix, 17% strand | Q9NWZ3 |
Ligands and binding sites
- FJ0 · 2-(2-methylpyridin-4-yl)-N-[2-morpholin-4-yl-5-[(3R)-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide · ligand · 4 copies · chains A, B, C, 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 | 457 | 0.82 | 0.89 | 57 | empty |
| 2 | 380 | 0.80 | 0.89 | 54 | empty |
| 3 | 841 | 0.74 | 0.78 | 68 | empty |
| 4 | 231 | 0.73 | 0.88 | 32 | FJ0 |
| 5 | 812 | 0.72 | 0.77 | 56 | empty |
Interfaces
5 interfaces between chains.
- A–D · 659 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 629 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 598 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 585 Ų buried · 4 hydrogen bonds · protein-protein
- C–D · 239 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (phosphorylation).
Compared structures
- 7C2V · Crystal Structure of IRAK4 kinase in complex with the inhibitor CA-4948 · 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 7C2V · PDBe 7C2V · UniProt Q9NWZ3
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