› 3lpb

X-ray diffraction
2Å resolution

Crystal structure of Jak2 complexed with a potent 2,8-diaryl-quinoxaline inhibitor

Released:
DOI: 10.2210/pdb3lpb/pdb
PDB entry 3lpb coloured by chain, front view.
PDB entry 3lpb coloured by chain, side view.
PDB entry 3lpb coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery and SAR of potent, orally available 2,8-diaryl-quinoxalines as a new class of JAK2 inhibitors.
Pissot-Soldermann C, Gerspacher M, Furet P, Gaul C, Holzer P, McCarthy C, Radimerski T, Regnier CH, Baffert F, Drueckes P, Tavares GA, Vangrevelinghe E, Blasco F, Ottaviani G, Ossola F, Scesa J, Reetz J
Bioorg Med Chem Lett 20 2609-13 (2010)
PMID: 20231096

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 Chains: A, B
Molecule details ›
Chains: A, B
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 NVB 2 x NVB
1 modified residue:
Ligand PTR 4 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P41
Unit cell:
a: 112.39Å b: 112.39Å c: 70.651Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.178 0.176 0.207
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Selective JAK inhibitors.
Dymock et al. (2014)
1 more

4 mentions without citation

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