› 4rio

X-ray diffraction
2.69Å resolution

Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor

Released:
DOI: 10.2210/pdb4rio/pdb
PDB entry 4rio coloured by chain, front view.
PDB entry 4rio coloured by chain, side view.
PDB entry 4rio coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of pyrrolo[1,2-b]pyridazine-3-carboxamides as Janus kinase (JAK) inhibitors.
Duan JJ, Lu Z, Jiang B, Yang BV, Doweyko LM, Nirschl DS, Haque LE, Lin S, Brown G, Hynes J, Tokarski JS, Sack JS, Khan J, Lippy JS, Zhang RF, Pitt S, Shen G, Pitts WJ, Carter PH, Barrish JC, Nadler SG, Salter-Cid LM, McKinnon M, Fura A, Schieven GL, Wrobleski ST
Bioorg Med Chem Lett 24 5721-5726 (2014)
PMID: 25453808

Function and Biology Details

Reaction catalysed: 
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156548 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase JAK3 Chain: A
Molecule details ›
Chain: A
Length: 293 amino acids
Theoretical weight: 33.25 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P52333 (Residues: 810-1100; Coverage: 26%)
Gene name: JAK3
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 3QX 1 x 3QX
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CLSI BEAMLINE 08ID-1
Spacegroup: P212121
Unit cell:
a: 47.54Å b: 75.44Å c: 87.98Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.218 0.215 0.281
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

An Update on JAK Inhibitors.
Musumeci et al. (2019)
12 other articles

2 mentions without citation

Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Forster et al. (2016)
1 more