› 4r3c

X-ray diffraction
2.06Å resolution

Crystal structure of p38 alpha MAP kinase in complex with a novel isoform selective drug candidate

Released:
DOI: 10.2210/pdb4r3c/pdb
PDB entry 4r3c coloured by chain, front view.
PDB entry 4r3c coloured by chain, side view.
PDB entry 4r3c coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Targeting human central nervous system protein kinases: An isoform selective p38αMAPK inhibitor that attenuates disease progression in Alzheimer's disease mouse models.
Roy SM, Grum-Tokars VL, Schavocky JP, Saeed F, Staniszewski A, Teich AF, Arancio O, Bachstetter AD, Webster SJ, Van Eldik LJ, Minasov G, Anderson WF, Pelletier JC, Watterson DM
ACS Chem Neurosci 6 666-80 (2015)
PMID: 25676389

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: 383 amino acids
Theoretical weight: 44.03 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 GG5 1 x GG5
Ligand 3GF 2 x 3GF
Ligand CL 1 x CL
1 modified residue:
Ligand CME 1 x CME

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P212121
Unit cell:
a: 65.85Å b: 74.512Å c: 77.808Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.178 0.176 0.217
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

19 review citations

Targeting innate immunity for neurodegenerative disorders of the central nervous system.
Andreasson et al. (2016)
18 more

4 mentions without citation

Targeting human central nervous system protein kinases: An isoform selective p38αMAPK inhibitor that attenuates disease progression in Alzheimer's disease mouse models.
Roy et al. (2015)
3 more