› 5vo6

X-ray diffraction
2.65Å resolution

CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRIDAZINE INHIBITOR

Released:
DOI: 10.2210/pdb5vo6/pdb
PDB entry 5vo6 coloured by chain, front view.
PDB entry 5vo6 coloured by chain, side view.
PDB entry 5vo6 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of potent and efficacious pyrrolopyridazines as dual JAK1/3 inhibitors.
Hynes J, Wu H, Kempson J, Duan JJ, Lu Z, Jiang B, Stachura S, Tokarski JS, Sack JS, Khan JA, Lippy JS, Zhang RF, Pitt S, Shen G, Gillooly K, McIntyre K, Carter PH, Barrish JC, Nadler SG, Salter-Cid LM, Fura A, Schieven GL, Pitts WJ, Wrobleski ST
Bioorg Med Chem Lett 27 3101-3106 (2017)
PMID: 28539220

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: 812-1100; Coverage: 26%)
Gene name: JAK3
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 9J4 1 x 9J4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CLSI BEAMLINE 08ID-1
Spacegroup: P212121
Unit cell:
a: 47.35Å b: 75.04Å c: 86.96Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.215 0.209 0.284
Expression system: Spodoptera frugiperda

Quick links

Citations

5 citation in other articles

Discovery of highly potent, selective, covalent inhibitors of JAK3.
Kempson et al. (2017)
4 more