› 3krr

X-ray diffraction
1.8Å resolution

Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor

Released:
DOI: 10.2210/pdb3krr/pdb
PDB entry 3krr coloured by chain, front view.
PDB entry 3krr coloured by chain, side view.
PDB entry 3krr coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Potent and selective inhibition of polycythemia by the quinoxaline JAK2 inhibitor NVP-BSK805.
Baffert F, Régnier CH, De Pover A, Pissot-Soldermann C, Tavares GA, Blasco F, Brueggen J, Chène P, Drueckes P, Erdmann D, Furet P, Gerspacher M, Lang M, Ledieu D, Nolan L, Ruetz S, Trappe J, Vangrevelinghe E, Wartmann M, Wyder L, Hofmann F, Radimerski T
Mol Cancer Ther 9 1945-55 (2010)
PMID: 20587663

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: 295 amino acids
Theoretical weight: 34.72 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O60674 (Residues: 840-1132; Coverage: 26%)
Gene name: JAK2
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand DQX 1 x DQX
1 modified residue:
Ligand PTR 2 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: C2221
Unit cell:
a: 93.312Å b: 103.009Å c: 68.739Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.169 0.167 0.206
Expression system: Spodoptera frugiperda

Quick links

Citations

12 review citations

Janus kinase inhibitors for the treatment of myeloproliferative neoplasias and beyond.
Quintás-Cardama et al. (2011)
11 more

20 mentions without citation

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