› 4gfo

X-ray diffraction
2.3Å resolution

TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE

Released:
DOI: 10.2210/pdb4gfo/pdb
PDB entry 4gfo coloured by chain, front view.
PDB entry 4gfo coloured by chain, side view.
PDB entry 4gfo 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-151548 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Non-receptor tyrosine-protein kinase TYK2 Chain: A
Molecule details ›
Chain: A
Length: 302 amino acids
Theoretical weight: 35 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P29597 (Residues: 884-1176; Coverage: 25%)
Gene name: TYK2
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand SO4 2 x SO4
Ligand EDO 2 x EDO
Ligand GOL 1 x GOL
Ligand 0X2 1 x 0X2
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P6522
Unit cell:
a: 49.361Å b: 49.361Å c: 420.686Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.237 0.234 0.287
Expression system: Spodoptera frugiperda

Quick links

Citations

5 review citations

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

2 mentions without citation

Optimization and Evaluation of Site-Identification by Ligand Competitive Saturation (SILCS) as a Tool for Target-Based Ligand Optimization.
Ustach et al. (2019)
1 more