› 5hx8

X-ray diffraction
2.2Å resolution

Jak1 complex with 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one

Released:
DOI: 10.2210/pdb5hx8/pdb
PDB entry 5hx8 coloured by chain, front view.
PDB entry 5hx8 coloured by chain, side view.
PDB entry 5hx8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design and development of (benz)imidazole pyridones as JAK1-selective kinase inhibitors.
Simov V, Deshmukh SV, Dinsmore CJ, Elwood F, Fernandez RB, Garcia Y, Gibeau C, Gunaydin H, Jung J, Katz JD, Kraybill B, Lapointe B, Patel SB, Siu T, Su H, Young JR
Bioorg Med Chem Lett 26 1803-8 (2016)
PMID: 26927423

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-149968 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase JAK1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 302 amino acids
Theoretical weight: 34.75 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P23458 (Residues: 854-1154; Coverage: 26%)
Gene names: JAK1, JAK1A, JAK1B
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 66P 2 x 66P
1 modified residue:
Ligand PTR 4 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P21
Unit cell:
a: 42.76Å b: 172.97Å c: 44.72Å
α: 90° β: 93.6° γ: 90°
R-values:
R R work R free
0.199 0.197 0.24
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

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

2 mentions without citation

Druggable exosites of the human kino-pocketome.
Nicola et al. (2020)
1 more