› 4hvi

X-ray diffraction
2.4Å resolution

JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((R)-1-methyl-2-oxo-2-piperidin-1-yl-ethyl)-amide

Released:
DOI: 10.2210/pdb4hvi/pdb
PDB entry 4hvi coloured by chain, front view.
PDB entry 4hvi coloured by chain, side view.
PDB entry 4hvi coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
3-Amido pyrrolopyrazine JAK kinase inhibitors: development of a JAK3 vs JAK1 selective inhibitor and evaluation in cellular and in vivo models.
Soth M, Hermann JC, Yee C, Alam M, Barnett JW, Berry P, Browner MF, Frank K, Frauchiger S, Harris S, He Y, Hekmat-Nejad M, Hendricks T, Henningsen R, Hilgenkamp R, Ho H, Hoffman A, Hsu PY, Hu DQ, Itano A, Jaime-Figueroa S, Jahangir A, Jin S, Kuglstatter A, Kutach AK, Liao C, Lynch S, Menke J, Niu L, Patel V, Railkar A, Roy D, Shao A, Shaw D, Steiner S, Sun Y, Tan SL, Wang S, Vu MD
J Med Chem 56 345-56 (2013)
PMID: 23214979

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-156548 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase JAK3 Chain: A
Molecule details ›
Chain: A
Length: 314 amino acids
Theoretical weight: 35.61 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P52333 (Residues: 811-1124; Coverage: 28%)
Gene name: JAK3
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 19S 1 x 19S
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P212121
Unit cell:
a: 47.094Å b: 75.741Å c: 89.915Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.238 0.235 0.303
Expression system: Spodoptera frugiperda

Quick links

Citations

8 review citations

The role of ligand efficiency metrics in drug discovery.
Hopkins et al. (2014)
7 more

3 mentions without citation

Covalent docking of large libraries for the discovery of chemical probes.
London et al. (2014)
2 more