› 2g01

X-ray diffraction
3.5Å resolution

Pyrazoloquinolones as Novel, Selective JNK1 inhibitors

Released:
DOI: 10.2210/pdb2g01/pdb
PDB entry 2g01 coloured by chain, front view.
PDB entry 2g01 coloured by chain, side view.
PDB entry 2g01 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis and SAR of 1,9-dihydro-9-hydroxypyrazolo[3,4-b]quinolin-4-ones as novel, selective c-Jun N-terminal kinase inhibitors.
Liu M, Xin Z, Clampit JE, Wang S, Gum RJ, Haasch DL, Trevillyan JM, Abad-Zapatero C, Fry EH, Sham HL, Liu G
Bioorg Med Chem Lett 16 2590-4 (2006)
PMID: 16527482

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

Assemblies composition:
hetero dimer (preferred)
hetero tetramer
Assembly name:
PDBe Complex ID:
PDB-CPX-155386 (preferred)
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

2 bound ligands:
Ligand SO4 4 x SO4
Ligand 73Q 2 x 73Q
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P3221
Unit cell:
a: 150.622Å b: 150.622Å c: 118.996Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.296 0.283 0.354
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

4 review citations

Uses for JNK: the many and varied substrates of the c-Jun N-terminal kinases.
Bogoyevitch et al. (2006)
3 more

20 mentions without citation

Computational insights for the discovery of non-ATP competitive inhibitors of MAP kinases.
Schnieders et al. (2012)
19 more