› 4gfm

X-ray diffraction
2.3Å resolution

JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE

Released:
DOI: 10.2210/pdb4gfm/pdb
PDB entry 4gfm coloured by chain, front view.
PDB entry 4gfm coloured by chain, side view.
PDB entry 4gfm coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Lead identification of novel and selective TYK2 inhibitors.
Liang J, Tsui V, Van Abbema A, Bao L, Barrett K, Beresini M, Berezhkovskiy L, Blair WS, Chang C, Driscoll J, Eigenbrot C, Ghilardi N, Gibbons P, Halladay J, Johnson A, Kohli PB, Lai Y, Liimatta M, Mantik P, Menghrajani K, Murray J, Sambrone A, Xiao Y, Shia S, Shin Y, Smith J, Sohn S, Stanley M, Ultsch M, Zhang B, Wu LC, Magnuson S
Eur J Med Chem 67 175-87 (2013)
PMID: 23867602

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: 302 amino acids
Theoretical weight: 35.49 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O60674 (Residues: 833-1132; Coverage: 27%)
Gene name: JAK2
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 0X2 1 x 0X2
1 modified residue:
Ligand PTR 2 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL11-1
Spacegroup: C2221
Unit cell:
a: 93.094Å b: 102.084Å c: 67.754Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.171 0.168 0.242
Expression system: Spodoptera frugiperda

Quick links

Citations

5 review citations

Selective JAK inhibitors in development for rheumatoid arthritis.
Norman P. (2014)
4 more

3 mentions without citation

Plausible mechanisms explaining the role of cucurbitacins as potential therapeutic drugs against coronavirus 2019.
Kapoor et al. (2020)
2 more