› 4l7f

X-ray diffraction
1.95Å resolution

Co-crystal Structure of JNK1 and AX13587

Released:
DOI: 10.2210/pdb4l7f/pdb
PDB entry 4l7f coloured by chain, front view.
PDB entry 4l7f coloured by chain, side view.
PDB entry 4l7f coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Hit-to-lead optimization and kinase selectivity of imidazo[1,2-a]quinoxalin-4-amine derived JNK1 inhibitors.
Li B, Cociorva OM, Nomanbhoy T, Weissig H, Li Q, Nakamura K, Liyanage M, Zhang MC, Shih AY, Aban A, Hu Y, Cajica J, Pham L, Kozarich JW, Shreder KR
Bioorg Med Chem Lett 23 5217-22 (2013)
PMID: 23916259

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-155379 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase 8 Chain: A
Molecule details ›
Chain: A
Length: 367 amino acids
Theoretical weight: 42.38 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: P45983 (Residues: 7-362; Coverage: 83%)
Gene names: JNK1, MAPK8, PRKM8, SAPK1, SAPK1C
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 1V5 1 x 1V5
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-BM
Spacegroup: R3
Unit cell:
a: 135.802Å b: 135.802Å c: 94.208Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.162 0.16 0.198
Expression system: Not provided

Quick links

Citations

1 review citation

Present status of quinoxaline motifs: excellent pathfinders in therapeutic medicine.
Ajani OO. (2014)
3 other articles

9 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)
8 more