› 4whz

X-ray diffraction
1.79Å resolution

Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: SAR Studies on Aminopyrazole Derivatives

Released:
DOI: 10.2210/pdb4whz/pdb
PDB entry 4whz coloured by chain, front view.
PDB entry 4whz coloured by chain, side view.
PDB entry 4whz coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and synthesis of highly potent and isoform selective JNK3 inhibitors: SAR studies on aminopyrazole derivatives.
Zheng K, Iqbal S, Hernandez P, Park H, LoGrasso PV, Feng Y
J Med Chem 57 10013-30 (2014)
PMID: 25393557

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:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156874 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase 10 Chain: A
Molecule details ›
Chain: A
Length: 385 amino acids
Theoretical weight: 44.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P53779 (Residues: 39-423; Coverage: 83%)
Gene names: JNK3, JNK3A, MAPK10, PRKM10, SAPK1B
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 3NL 1 x 3NL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-G
Spacegroup: P212121
Unit cell:
a: 53.92Å b: 70.93Å c: 107.69Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.195 0.193 0.227
Expression system: Escherichia coli

Quick links

Citations

2 review citations

c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).
Gehringer et al. (2015)
1 more

7 mentions without citation

A Perspective on the Development of c-Jun N-terminal Kinase Inhibitors as Therapeutics for Alzheimer's Disease: Investigating Structure through Docking Studies.
Cho et al. (2021)
6 more