› 2zdt

X-ray diffraction
2Å resolution

Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor

Released:
DOI: 10.2210/pdb2zdt/pdb
PDB entry 2zdt coloured by chain, front view.
PDB entry 2zdt coloured by chain, side view.
PDB entry 2zdt coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (2).
Asano Y, Kitamura S, Ohra T, Itoh F, Kajino M, Tamura T, Kaneko M, Ikeda S, Igata H, Kawamoto T, Sogabe S, Matsumoto S, Tanaka T, Yamaguchi M, Kimura H, Fukumoto S
Bioorg Med Chem 16 4699-714 (2008)
PMID: 18313930

Function and Biology Details

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

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: 364 amino acids
Theoretical weight: 42.06 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P53779 (Residues: 39-402; Coverage: 78%)
Gene names: JNK3, JNK3A, MAPK10, PRKM10, SAPK1B
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 46C 1 x 46C
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SPRING-8 BEAMLINE BL32B2
Spacegroup: P212121
Unit cell:
a: 50.331Å b: 71.687Å c: 108.103Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.216 0.216 0.262
Expression system: Escherichia coli

Quick links

Citations

2 review citations

C-Jun N-terminal kinase inhibitors: Structural insight into kinase-inhibitor complexes.
Duong et al. (2020)
1 more

4 mentions without citation

Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking.
Mysinger et al. (2012)
3 more