› 7qg2

X-ray diffraction
3.03Å resolution

IRAK4 in complex with inhibitor

Released:
DOI: 10.2210/pdb7qg2/pdb
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PDB entry 7qg2 coloured by chain, front view.
PDB entry 7qg2 coloured by chain, side view.
PDB entry 7qg2 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Cumming IA, Degorce SL, Aagaard A, Braybrooke EL, Davies NL, Diène CR, Eatherton AJ, Felstead HR, Groombridge SD, Lenz EM, Li Y, Nai Y, Pearson S, Robb GR, Scott JS, Steward OR, Wu C, Xue Y, Zhang L, Zhang Y
Bioorg Med Chem 63 116729 (2022)
PMID: 35439688

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-192669 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Interleukin-1 receptor-associated kinase 4 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 308 amino acids
Theoretical weight: 34.64 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q9NWZ3 (Residues: 154-460; Coverage: 67%)
Gene name: IRAK4
Sequence domains: Protein tyrosine and serine/threonine kinase

Ligands and Environments

1 bound ligand:
Ligand B6I 4 x B6I
2 modified residues:
Ligand TPO 4 x TPO
Ligand SEP 4 x SEP

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: ESRF BEAMLINE ID30B
Spacegroup: C2
Unit cell:
a: 141.39Å b: 139.72Å c: 87.27Å
α: 90° β: 123.62° γ: 90°
R-values:
R R work R free
0.227 0.224 0.274
Expression system: Spodoptera frugiperda

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