› 3zep

X-ray diffraction
2.35Å resolution

Crystal Structure of JAK3 Kinase Domain in Complex with a Pyrrolopyrazine-2-phenyl Ether Inhibitor

Released:
DOI: 10.2210/pdb3zep/pdb
PDB entry 3zep coloured by chain, front view.
PDB entry 3zep coloured by chain, side view.
PDB entry 3zep coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a series of novel 5H-pyrrolo[2,3-b]pyrazine-2-phenyl ethers, as potent JAK3 kinase inhibitors.
Jaime-Figueroa S, De Vicente J, Hermann J, Jahangir A, Jin S, Kuglstatter A, Lynch SM, Menke J, Niu L, Patel V, Shao A, Soth M, Vu MD, Yee C
Bioorg Med Chem Lett 23 2522-6 (2013)
PMID: 23541670

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 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 288 amino acids
Theoretical weight: 32.97 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P52333 (Residues: 813-1100; Coverage: 26%)
Gene name: JAK3
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 1NX 4 x 1NX
Ligand GOL 1 x GOL
1 modified residue:
Ligand PTR 8 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P21
Unit cell:
a: 57.554Å b: 114.076Å c: 104.196Å
α: 90° β: 96.82° γ: 90°
R-values:
R R work R free
0.226 0.226 0.265
Expression system: Spodoptera frugiperda

Quick links

Citations

7 review citations

The Specific Roles of JAK/STAT Signaling Pathway in Sepsis.
Cai et al. (2015)
6 more

2 mentions without citation

Identification of Potent and Selective JAK1 Lead Compounds Through Ligand-Based Drug Design Approaches.
Babu et al. (2022)
1 more