PDBe 3ptg

X-ray diffraction
2.43Å resolution

Design and Synthesis of a Novel, Orally Efficacious Tri-substituted Thiophene Based JNK Inhibitor

Released:

Function and Biology Details

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

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Mitogen-activated protein kinase 10 Chain: A
Molecule details ›
Chain: A
Length: 363 amino acids
Theoretical weight: 41.87 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P53779 (Residues: 40-401; Coverage: 78%)
Gene names: JNK3, JNK3A, MAPK10, PRKM10, SAPK1B
Sequence domains: Protein kinase domain
Structure domains:
C-Jun-amino-terminal kinase-interacting protein 1 Chain: J
Molecule details ›
Chain: J
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

1 bound ligand:

No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-BM
Spacegroup: P212121
Unit cell:
a: 59.772Å b: 80.434Å c: 83.45Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.248 0.244 0.316
Expression systems:
  • Escherichia coli
  • Not provided