› 3v3v

X-ray diffraction
2.7Å resolution

Structural and functional analysis of quercetagetin, a natural JNK1 inhibitor

Released:
DOI: 10.2210/pdb3v3v/pdb
PDB entry 3v3v coloured by chain, front view.
PDB entry 3v3v coloured by chain, side view.
PDB entry 3v3v coloured by chain, top view.
Source organisms:
Primary publication:
Structural and functional analysis of the natural JNK1 inhibitor quercetagetin.
Baek S, Kang NJ, Popowicz GM, Arciniega M, Jung SK, Byun S, Song NR, Heo YS, Kim BY, Lee HJ, Holak TA, Augustin M, Bode AM, Huber R, Dong Z, Lee KW
J Mol Biol 425 411-23 (2013)
PMID: 23142567

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:
hetero dimer (preferred)
hetero tetramer
hetero hexadecamer
Assembly name:
PDBe Complex ID:
PDB-CPX-155387 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Mitogen-activated protein kinase 8 Chain: A
Molecule details ›
Chain: A
Length: 379 amino acids
Theoretical weight: 43.67 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P45983 (Residues: 1-366; Coverage: 86%)
Gene names: JNK1, MAPK8, PRKM8, SAPK1, SAPK1C
Sequence domains: Protein kinase domain
Structure domains:
C-Jun-amino-terminal kinase-interacting protein 1 Chain: B
Molecule details ›
Chain: B
Length: 11 amino acids
Theoretical weight: 1.35 KDa
Source organism: Mus musculus
Expression system: Not provided
UniProt:
  • Canonical: Q9WVI9 (Residues: 153-163; Coverage: 2%)
Gene names: Ib1, Jip1, Mapk8ip, Mapk8ip1, Prkm8ip

Ligands and Environments

3 bound ligands:
Ligand MYU 1 x MYU
Ligand SO4 7 x SO4
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: I422
Unit cell:
a: 172.37Å b: 172.37Å c: 86.04Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.228 0.227 0.266
Expression systems:
  • Escherichia coli BL21(DE3)
  • Not provided

Quick links

Citations

1 review citation

An Update on the Multifaceted Role of NF-kappaB in Endometriosis.
Liu et al. (2022)
10 other articles

15 mentions without citation

Kinase Atlas: Druggability Analysis of Potential Allosteric Sites in Kinases.
Yueh et al. (2019)
14 more