› 3oxi

X-ray diffraction
2.2Å resolution

Design and Synthesis of Disubstituted Thiophene and Thiazole Based Inhibitors of JNK for the Treatment of Neurodegenerative Diseases

Released:
DOI: 10.2210/pdb3oxi/pdb
PDB entry 3oxi coloured by chain, front view.
PDB entry 3oxi coloured by chain, side view.
PDB entry 3oxi coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK.
Hom RK, Bowers S, Sealy JM, Truong AP, Probst GD, Neitzel ML, Neitz RJ, Fang L, Brogley L, Wu J, Konradi AW, Sham HL, Tóth G, Pan H, Yao N, Artis DR, Quinn K, Sauer JM, Powell K, Ren Z, Bard F, Yednock TA, Griswold-Prenner I
Bioorg Med Chem Lett 20 7303-7 (2010)
PMID: 21071223

Function and Biology Details

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

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156875 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Mitogen-activated protein kinase 10 Chain: A
Molecule details ›
Chain: A
Length: 362 amino acids
Theoretical weight: 41.8 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: 10 amino acids
Theoretical weight: 1.19 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9UQF2 (Residues: 158-167; Coverage: 1%)
Gene names: IB1, JIP1, MAPK8IP1, PRKM8IP

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-BM
Spacegroup: P212121
Unit cell:
a: 60.02Å b: 78.081Å c: 83.514Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.232 0.229 0.275
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Nuclear and cytosolic JNK signalling in neurons.
Coffey ET. (2014)
2 more