› 3npc

X-ray diffraction
2.35Å resolution

Crystal structure of JNK2 complexed with BIRB796

Released:
DOI: 10.2210/pdb3npc/pdb
PDB entry 3npc coloured by chain, front view.
PDB entry 3npc coloured by chain, side view.
PDB entry 3npc coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
X-ray crystal structure of JNK2 complexed with the p38alpha inhibitor BIRB796: insights into the rational design of DFG-out binding MAP kinase inhibitors.
Kuglstatter A, Ghate M, Tsing S, Villaseñor AG, Shaw D, Barnett JW, Browner MF
Bioorg Med Chem Lett 20 5217-20 (2010)
PMID: 20655210

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

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-155392 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase 9 Chains: A, B
Molecule details ›
Chains: A, B
Length: 364 amino acids
Theoretical weight: 41.9 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P45984 (Residues: 1-364; Coverage: 86%)
Gene names: JNK2, MAPK9, PRKM9, SAPK1A
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand B96 2 x B96
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P212121
Unit cell:
a: 76.17Å b: 92.339Å c: 112.109Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.214 0.212 0.254
Expression system: Escherichia coli BL21(DE3)

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Citations

2 review citations

Exploration of type II binding mode: A privileged approach for kinase inhibitor focused drug discovery?
Zhao et al. (2014)
1 more

21 mentions without citation

Computational insights for the discovery of non-ATP competitive inhibitors of MAP kinases.
Schnieders et al. (2012)
20 more