› 3bv2

X-ray diffraction
2.4Å resolution

Morpholino pyrrolotriazine P38 Alpha map kinase inhibitor compound 30

Released:
DOI: 10.2210/pdb3bv2/pdb
PDB entry 3bv2 coloured by chain, front view.
PDB entry 3bv2 coloured by chain, side view.
PDB entry 3bv2 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis and SAR of new pyrrolo[2,1-f][1,2,4]triazines as potent p38 alpha MAP kinase inhibitors.
Wrobleski ST, Lin S, Hynes J, Wu H, Pitt S, Shen DR, Zhang R, Gillooly KM, Shuster DJ, McIntyre KW, Doweyko AM, Kish KF, Tredup JA, Duke GJ, Sack JS, McKinnon M, Dodd J, Barrish JC, Schieven GL, Leftheris K
Bioorg Med Chem Lett 18 2739-44 (2008)
PMID: 18364256

Function and Biology Details

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

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: 366 amino acids
Theoretical weight: 42.11 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
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

1 bound ligand:
Ligand P38 1 x P38
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-BM
Spacegroup: P212121
Unit cell:
a: 64.879Å b: 74.175Å c: 77.848Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.209 0.206 0.263
Expression system: Escherichia coli

Quick links

Citations

1 review citation

p38 MAPK inhibitors: a patent review (2012 - 2013).
Bühler et al. (2014)
7 other articles

4 mentions without citation

Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules.
Bakan et al. (2012)
3 more