› 5l3a

X-ray diffraction
1.98Å resolution

Fragment-based discovery of 6-arylindazole JAK inhibitors

Released:
DOI: 10.2210/pdb5l3a/pdb
PDB entry 5l3a coloured by chain, front view.
PDB entry 5l3a coloured by chain, side view.
PDB entry 5l3a coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-Based Discovery of 6-Arylindazole JAK Inhibitors.
Ritzén A, Sørensen MD, Dack KN, Greve DR, Jerre A, Carnerup MA, Rytved KA, Bagger-Bahnsen J
ACS Med Chem Lett 7 641-6 (2016)
PMID: 27326341

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: 34.53 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 6DP 1 x 6DP
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: C2
Unit cell:
a: 108.14Å b: 69.7Å c: 50.65Å
α: 90° β: 98.28° γ: 90°
R-values:
R R work R free
0.235 0.233 0.277
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

An Update on JAK Inhibitors.
Musumeci et al. (2019)
2 more

3 mentions without citation

Molecular dissection of Janus kinases as drug targets for inflammatory diseases.
Kwon S. (2022)
2 more