› 4k77

X-ray diffraction
2.4Å resolution

JAK1 kinase (JH1 domain) in complex with compound 6

Released:
DOI: 10.2210/pdb4k77/pdb
PDB entry 4k77 coloured by chain, front view.
PDB entry 4k77 coloured by chain, side view.
PDB entry 4k77 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Labadie S, Barrett K, Blair WS, Chang C, Deshmukh G, Eigenbrot C, Gibbons P, Johnson A, Kenny JR, Kohli PB, Liimatta M, Lupardus PJ, Shia S, Steffek M, Ubhayakar S, van Abbema A, Zak M
Bioorg Med Chem Lett 23 5923-30 (2013)
PMID: 24042009

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 1Q4 2 x 1Q4
1 modified residue:
Ligand PTR 4 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P21
Unit cell:
a: 42.714Å b: 172.903Å c: 44.547Å
α: 90° β: 93.89° γ: 90°
R-values:
R R work R free
0.193 0.19 0.251
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

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

1 mention without citation

Divide-and-conquer strategy for large-scale Eulerian solvent excluded surface.
Zhao et al. (2018)