› 3fyj

X-ray diffraction
3.8Å resolution

Crystal structure of an optimzied benzothiophene inhibitor bound to MAPKAP Kinase-2 (MK-2)

Released:
DOI: 10.2210/pdb3fyj/pdb
PDB entry 3fyj coloured by chain, front view.
PDB entry 3fyj coloured by chain, side view.
PDB entry 3fyj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Anderson DR, Meyers MJ, Kurumbail RG, Caspers N, Poda GI, Long SA, Pierce BS, Mahoney MW, Mourey RJ, Parikh MD
Bioorg Med Chem Lett 19 4882-4 (2009)
PMID: 19616942

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assemblies composition:
homo trimer
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-155865 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
MAP kinase-activated protein kinase 2 Chain: X
Molecule details ›
Chain: X
Length: 327 amino acids
Theoretical weight: 37.9 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P49137 (Residues: 45-371; Coverage: 82%)
Gene name: MAPKAPK2
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand B97 1 x B97
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: F4132
Unit cell:
a: 255.551Å b: 255.551Å c: 255.551Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.331 0.328 0.388
Expression system: Escherichia coli

Quick links

Citations

16 citation in other articles

A benzothiophene inhibitor of mitogen-activated protein kinase-activated protein kinase 2 inhibits tumor necrosis factor alpha production and has oral anti-inflammatory efficacy in acute and chronic models of inflammation.
Mourey et al. (2010)
15 more

3 mentions without citation

Targeting Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MAPKAPK2, MK2): Medicinal Chemistry Efforts To Lead Small Molecule Inhibitors to Clinical Trials.
Fiore et al. (2016)
2 more