PDBe 2h96

X-ray diffraction
3Å resolution

Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors

Released:

Function and Biology Details

Reaction catalysed:
ATP + a protein = ADP + a phosphoprotein. 
Biochemical function:
Biological process:
Cellular component:
  • not assigned

Structure analysis Details

Assemblies composition:
hetero dimer (preferred)
hetero tetramer
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Mitogen-activated protein kinase 8 Chains: A, B
Molecule details ›
Chains: A, B
Length: 370 amino acids
Theoretical weight: 42.92 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P45983 (Residues: 1-364; Coverage: 85%)
Gene names: JNK1, MAPK8, PRKM8, SAPK1, SAPK1C
Sequence domains: Protein kinase domain
Structure domains:
C-Jun-amino-terminal kinase-interacting protein 1 Chains: F, G
Molecule details ›
Chains: F, G
Length: 11 amino acids
Theoretical weight: 1.35 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q9UQF2 (Residues: 157-167; Coverage: 2%)
Gene names: IB1, JIP1, MAPK8IP1, PRKM8IP

Ligands and Environments

3 bound ligands:

No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P3221
Unit cell:
a: 155.66Å b: 155.66Å c: 125.163Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.243 0.225 0.278
Expression systems:
  • Escherichia coli
  • Not provided