› 2ok1

X-ray diffraction
2.4Å resolution

Crystal structure of JNK3 bound to N-benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide

Released:
DOI: 10.2210/pdb2ok1/pdb
PDB entry 2ok1 coloured by chain, front view.
PDB entry 2ok1 coloured by chain, side view.
PDB entry 2ok1 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Flipped out: structure-guided design of selective pyrazolylpyrrole ERK inhibitors.
Aronov AM, Baker C, Bemis GW, Cao J, Chen G, Ford PJ, Germann UA, Green J, Hale MR, Jacobs M, Janetka JW, Maltais F, Martinez-Botella G, Namchuk MN, Straub J, Tang Q, Xie X
J Med Chem 50 1280-7 (2007)
PMID: 17300186

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: 365 amino acids
Theoretical weight: 42.12 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P53779 (Residues: 40-402; Coverage: 78%)
Gene names: JNK3, JNK3A, MAPK10, PRKM10, SAPK1B
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 33A 1 x 33A
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: P212121
Unit cell:
a: 52.255Å b: 70.334Å c: 107.488Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.246 0.241 0.294
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 review citations

ERK1/2 MAP kinases: structure, function, and regulation.
Roskoski R. (2012)
6 more

1 mention without citation

Lead generation and optimization based on protein-ligand complementarity.
Ogata et al. (2010)