› 7ksk

X-ray diffraction
1.84Å resolution

Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors

Released:
DOI: 10.2210/pdb7ksk/pdb
PDB entry 7ksk coloured by chain, front view.
PDB entry 7ksk coloured by chain, side view.
PDB entry 7ksk coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Thiophene-Pyrazolourea Derivatives as Potent, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors.
Feng Y, Park H, Bauer L, Ryu JC, Yoon SO
ACS Med Chem Lett 12 24-29 (2021)
PMID: 33488960

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
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: 464 amino acids
Theoretical weight: 52.65 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P53779 (Residues: 1-464; Coverage: 100%)
Gene names: JNK3, JNK3A, MAPK10, PRKM10, SAPK1B
Sequence domains: Protein kinase domain

Ligands and Environments

1 bound ligand:
Ligand X3V 1 x X3V
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P212121
Unit cell:
a: 52.137Å b: 71.224Å c: 107.599Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.249 0.247 0.29
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Heteroaromatic Diazirines Are Essential Building Blocks for Material and Medicinal Chemistry.
Murai et al. (2023)
1 more

2 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)
1 more