› 3tti

X-ray diffraction
2.2Å resolution

Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK inhibitor

Released:
DOI: 10.2210/pdb3tti/pdb
PDB entry 3tti coloured by chain, front view.
PDB entry 3tti coloured by chain, side view.
PDB entry 3tti coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of CC-930, an orally active anti-fibrotic JNK inhibitor.
Plantevin Krenitsky V, Nadolny L, Delgado M, Ayala L, Clareen SS, Hilgraf R, Albers R, Hegde S, D'Sidocky N, Sapienza J, Wright J, McCarrick M, Bahmanyar S, Chamberlain P, Delker SL, Muir J, Giegel D, Xu L, Celeridad M, Lachowitzer J, Bennett B, Moghaddam M, Khatsenko O, Katz J, Fan R, Bai A, Tang Y, Shirley MA, Benish B, Bodine T, Blease K, Raymon H, Cathers BE, Satoh Y
Bioorg Med Chem Lett 22 1433-8 (2012)
PMID: 22244937

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
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand KBI 1 x KBI
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P212121
Unit cell:
a: 52.189Å b: 71.202Å c: 106.813Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.246 0.242 0.335
Expression system: Escherichia coli

Quick links

Citations

18 review citations

Pulmonary fibrosis: patterns and perpetrators.
Noble et al. (2012)
17 more

5 mentions without citation

c-Jun N-Terminal Kinase Inhibitors as Potential Leads for New Therapeutics for Alzheimer's Diseases.
Hepp Rehfeldt et al. (2020)
4 more