› 3zs5

X-ray diffraction
1.6Å resolution

Structural basis for kinase selectivity of three clinical p38alpha inhibitors

Released:
DOI: 10.2210/pdb3zs5/pdb
PDB entry 3zs5 coloured by chain, front view.
PDB entry 3zs5 coloured by chain, side view.
PDB entry 3zs5 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
X-ray structure of p38α bound to TAK-715: comparison with three classic inhibitors.
Azevedo R, van Zeeland M, Raaijmakers H, Kazemier B, de Vlieg J, Oubrie A
Acta Crystallogr D Biol Crystallogr 68 1041-50 (2012)
PMID: 22868770

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-172487 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase 14 Chain: A
Molecule details ›
Chain: A
Length: 362 amino acids
Theoretical weight: 41.49 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q16539 (Residues: 2-360; Coverage: 100%)
Gene names: CSBP, CSBP1, CSBP2, CSPB1, MAPK14, MXI2, SAPK2A
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand SB2 1 x SB2
Ligand BOG 2 x BOG
Ligand EDO 3 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-2
Spacegroup: P212121
Unit cell:
a: 67.492Å b: 70.036Å c: 75.01Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.184 0.215
Expression system: Escherichia coli BL21(DE3)

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Citations

3 review citations

Past strategies and future directions for identifying AMP-activated protein kinase (AMPK) modulators.
Sinnett et al. (2014)
2 more

12 mentions without citation

Drug Discovery Targeting Bromodomain-Containing Protein 4.
Liu et al. (2017)
11 more