› 3e63

X-ray diffraction
1.9Å resolution

Fragment based discovery of JAK-2 inhibitors

Released:
DOI: 10.2210/pdb3e63/pdb
PDB entry 3e63 coloured by chain, front view.
PDB entry 3e63 coloured by chain, side view.
PDB entry 3e63 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-based discovery of JAK-2 inhibitors.
Antonysamy S, Hirst G, Park F, Sprengeler P, Stappenbeck F, Steensma R, Wilson M, Wong M
Bioorg Med Chem Lett 19 279-82 (2009)
PMID: 19019674

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-130063 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase JAK2 Chain: A
Molecule details ›
Chain: A
Length: 293 amino acids
Theoretical weight: 34.68 KDa
Source organism: Homo sapiens
Expression system: unidentified baculovirus
UniProt:
  • Canonical: O60674 (Residues: 839-1131; Coverage: 26%)
Gene name: JAK2
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 5B2 1 x 5B2
1 modified residue:
Ligand PTR 2 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 31-ID
Spacegroup: C2221
Unit cell:
a: 93.304Å b: 102.795Å c: 67.991Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.203 0.199 0.263
Expression system: unidentified baculovirus

Quick links

Citations

8 review citations

Structural biology in fragment-based drug design.
Murray et al. (2010)
7 more

6 mentions without citation

The use of structural biology in Janus kinase targeted drug discovery.
Alicea-Velázquez et al. (2011)
5 more