› 3ctq

X-ray diffraction
1.95Å resolution

Structure of MAP kinase p38 in complex with a 1-o-tolyl-1,2,3-triazole-4-carboxamide

Released:
DOI: 10.2210/pdb3ctq/pdb
PDB entry 3ctq coloured by chain, front view.
PDB entry 3ctq coloured by chain, side view.
PDB entry 3ctq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design and subsequent optimization of 2-tolyl-(1,2,3-triazol-1-yl-4-carboxamide) inhibitors of p38 MAP kinase.
Cogan DA, Aungst R, Breinlinger EC, Fadra T, Goldberg DR, Hao MH, Kroe R, Moss N, Pargellis C, Qian KC, Swinamer AD
Bioorg Med Chem Lett 18 3251-5 (2008)
PMID: 18462940

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: 348 amino acids
Theoretical weight: 39.8 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q16539 (Residues: 5-352; Coverage: 97%)
Gene names: CSBP, CSBP1, CSBP2, CSPB1, MAPK14, MXI2, SAPK2A
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 337 1 x 337
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: P212121
Unit cell:
a: 65.45Å b: 73.89Å c: 74.14Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.23 0.23 0.269
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Computational methods in drug discovery.
Sliwoski et al. (2014)
3 more

3 mentions without citation

Protein kinase-inhibitor database: structural variability of and inhibitor interactions with the protein kinase P-loop.
Patel et al. (2010)
2 more