› 3kga

X-ray diffraction
2.55Å resolution

Crystal structure of MAPKAP kinase 2 (MK2) complexed with a potent 3-aminopyrazole ATP site inhibitor

Released:
DOI: 10.2210/pdb3kga/pdb
PDB entry 3kga coloured by chain, front view.
PDB entry 3kga coloured by chain, side view.
PDB entry 3kga coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy.
Velcicky J, Feifel R, Hawtin S, Heng R, Huppertz C, Koch G, Kroemer M, Moebitz H, Revesz L, Scheufler C, Schlapbach A
Bioorg Med Chem Lett 20 1293-7 (2010)
PMID: 20060294

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 MG 1 x MG
Ligand LX9 1 x LX9
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P6322
Unit cell:
a: 103.12Å b: 103.12Å c: 165.415Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.183 0.18 0.235
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Classification of scaffold-hopping approaches.
Sun et al. (2012)
1 more

5 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)
4 more