› 3fpm

X-ray diffraction
3.3Å resolution

Crystal Structure of a Squarate Inhibitor bound to MAPKAP Kinase-2

Released:
DOI: 10.2210/pdb3fpm/pdb
PDB entry 3fpm coloured by chain, front view.
PDB entry 3fpm coloured by chain, side view.
PDB entry 3fpm coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2).
Lovering F, Kirincich S, Wang W, Combs K, Resnick L, Sabalski JE, Butera J, Liu J, Parris K, Telliez JB
Bioorg Med Chem 17 3342-51 (2009)
PMID: 19364658

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:
monomeric (preferred)
homo dodecamer
Assembly name:
PDBe Complex ID:
PDB-CPX-155865 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
MAP kinase-activated protein kinase 2 Chain: A
Molecule details ›
Chain: A
Length: 325 amino acids
Theoretical weight: 37.65 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P49137 (Residues: 41-364; Coverage: 81%)
Gene name: MAPKAPK2
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 793 1 x 793
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: F4132
Unit cell:
a: 254.658Å b: 254.658Å c: 254.658Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.284 0.282 0.337
Expression system: Escherichia coli

Quick links

Citations

8 citation in other articles

Synopsis of some recent tactical application of bioisosteres in drug design.
Meanwell NA. (2011)
7 more

2 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)
1 more