› 3m2w

X-ray diffraction
2.41Å resolution

Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor

Released:
DOI: 10.2210/pdb3m2w/pdb
PDB entry 3m2w coloured by chain, front view.
PDB entry 3m2w coloured by chain, side view.
PDB entry 3m2w coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II.
Revesz L, Schlapbach A, Aichholz R, Dawson J, Feifel R, Hawtin S, Littlewood-Evans A, Koch G, Kroemer M, Möbitz H, Scheufler C, Velcicky J, Huppertz C
Bioorg Med Chem Lett 20 4719-23 (2010)
PMID: 20591669

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-155865 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
MAP kinase-activated protein kinase 2 Chain: A
Molecule details ›
Chain: A
Length: 299 amino acids
Theoretical weight: 34.56 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P49137 (Residues: 47-364; Coverage: 74%)
Gene name: MAPKAPK2
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand L8I 1 x L8I
Ligand MG 1 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P6322
Unit cell:
a: 102.982Å b: 102.982Å c: 165.433Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.187 0.185 0.227
Expression system: Escherichia coli

Quick links

Citations

8 citation in other articles

Characterization of the cellular action of the MSK inhibitor SB-747651A.
Naqvi et al. (2012)
7 more

12 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)
11 more