› 4qt1

X-ray diffraction
2.4Å resolution

JAK3 kinase domain in complex with 1-[(3S)-1-isobutylsulfonyl-3-piperidyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

Released:
DOI: 10.2210/pdb4qt1/pdb
PDB entry 4qt1 coloured by chain, front view.
PDB entry 4qt1 coloured by chain, side view.
PDB entry 4qt1 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Scaffold hopping towards potent and selective JAK3 inhibitors: discovery of novel C-5 substituted pyrrolopyrazines.
de Vicente J, Lemoine R, Bartlett M, Hermann JC, Hekmat-Nejad M, Henningsen R, Jin S, Kuglstatter A, Li H, Lovey AJ, Menke J, Niu L, Patel V, Petersen A, Setti L, Shao A, Tivitmahaisoon P, Vu MD, Soth M
Bioorg Med Chem Lett 24 4969-75 (2014)
PMID: 25262541

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: 314 amino acids
Theoretical weight: 35.61 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P52333 (Residues: 811-1124; Coverage: 28%)
Gene name: JAK3
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 3C9 1 x 3C9
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P212121
Unit cell:
a: 46.921Å b: 75.703Å c: 89.729Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.21 0.207 0.273
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

An Update on JAK Inhibitors.
Musumeci et al. (2019)
2 more

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