› 6rsc

X-ray diffraction
1.85Å resolution

Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class

Released:
DOI: 10.2210/pdb6rsc/pdb
PDB entry 6rsc coloured by chain, front view.
PDB entry 6rsc coloured by chain, side view.
PDB entry 6rsc coloured by chain, top view.
Source organism: Homo sapiens
Entry authors: Brown DG, Lupardus PJ

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-149971 (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 aff. frugiperda 1 BOLD-2017
UniProt:
  • Canonical: P23458 (Residues: 854-1154; Coverage: 26%)
Gene names: JAK1, JAK1A, JAK1B
Sequence domains: Protein tyrosine and serine/threonine kinase

Ligands and Environments

1 bound ligand:
Ligand KH5 2 x KH5
1 modified residue:
Ligand PTR 4 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P212121
Unit cell:
a: 88.674Å b: 173.849Å c: 42.883Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.25 0.248 0.28
Expression system: Spodoptera aff. frugiperda 1 BOLD-2017

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