› 3she

X-ray diffraction
2.25Å resolution

Novel ATP-competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series

Released:
DOI: 10.2210/pdb3she/pdb
PDB entry 3she coloured by chain, front view.
PDB entry 3she coloured by chain, side view.
PDB entry 3she coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Novel ATP competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series.
Oubrie A, Kaptein A, de Zwart E, Hoogenboom N, Goorden R, van de Kar B, van Hoek M, de Kimpe V, van der Heijden R, Borsboom J, Kazemier B, de Roos J, Scheffers M, Lommerse J, Schultz-Fademrecht C, Barf T
Bioorg Med Chem Lett 22 613-8 (2012)
PMID: 22119462

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

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-172538 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
MAP kinase-activated protein kinase 3 Chain: A
Molecule details ›
Chain: A
Length: 317 amino acids
Theoretical weight: 36.43 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q16644 (Residues: 33-349; Coverage: 83%)
Gene name: MAPKAPK3
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand I85 1 x I85
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: C2
Unit cell:
a: 83.946Å b: 76.026Å c: 60.288Å
α: 90° β: 106.68° γ: 90°
R-values:
R R work R free
0.248 0.246 0.271
Expression system: Escherichia coli BL21(DE3)

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Citations

4 review citations

Mitogen-activated protein kinase-activated protein kinase 2 in neuroinflammation, heat shock protein 27 phosphorylation, and cell cycle: role and targeting.
Gurgis et al. (2014)
3 more

2 mentions without citation

Chrysophanol, Physcion, Hesperidin and Curcumin Modulate the Gene Expression of Pro-Inflammatory Mediators Induced by LPS in HepG2: In Silico and Molecular Studies.
Selim et al. (2019)
1 more