› 4x21

X-ray diffraction
1.95Å resolution

The MAP kinase JNK3 as target for halogen bonding

Released:
DOI: 10.2210/pdb4x21/pdb
PDB entry 4x21 coloured by chain, front view.
PDB entry 4x21 coloured by chain, side view.
PDB entry 4x21 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Targeting the Gatekeeper MET146 of C-Jun N-Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond.
Lange A, Günther M, Büttner FM, Zimmermann MO, Heidrich J, Hennig S, Zahn S, Schall C, Sievers-Engler A, Ansideri F, Koch P, Laemmerhofer M, Stehle T, Laufer SA, Boeckler FM
J Am Chem Soc 137 14640-52 (2015)
PMID: 26505827

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 367 amino acids
Theoretical weight: 42.26 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
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 3WH 2 x 3WH
Ligand CL 2 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P21212
Unit cell:
a: 155.94Å b: 109.84Å c: 43.91Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.201 0.2 0.224
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

2-Alkylsulfanyl-4(5)-aryl-5(4)-heteroarylimidazoles: An Overview on Synthetic Strategies and Biological Activity.
Koch et al. (2017)
30 other articles

3 mentions without citation

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