› 3ptg

X-ray diffraction
2.43Å resolution

Design and Synthesis of a Novel, Orally Efficacious Tri-substituted Thiophene Based JNK Inhibitor

Released:
DOI: 10.2210/pdb3ptg/pdb
PDB entry 3ptg coloured by chain, front view.
PDB entry 3ptg coloured by chain, side view.
PDB entry 3ptg coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and synthesis of a novel, orally active, brain penetrant, tri-substituted thiophene based JNK inhibitor.
Bowers S, Truong AP, Neitz RJ, Neitzel M, Probst GD, Hom RK, Peterson B, Galemmo RA, Konradi AW, Sham HL, Tóth G, Pan H, Yao N, Artis DR, Brigham EF, Quinn KP, Sauer JM, Powell K, Ruslim L, Ren Z, Bard F, Yednock TA, Griswold-Prenner I
Bioorg Med Chem Lett 21 1838-43 (2011)
PMID: 21316234

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:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156875 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Mitogen-activated protein kinase 10 Chain: A
Molecule details ›
Chain: A
Length: 363 amino acids
Theoretical weight: 41.87 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P53779 (Residues: 40-401; Coverage: 78%)
Gene names: JNK3, JNK3A, MAPK10, PRKM10, SAPK1B
Sequence domains: Protein kinase domain
Structure domains:
C-Jun-amino-terminal kinase-interacting protein 1 Chain: J
Molecule details ›
Chain: J
Length: 11 amino acids
Theoretical weight: 1.35 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q9UQF2 (Residues: 157-167; Coverage: 2%)
Gene names: IB1, JIP1, MAPK8IP1, PRKM8IP

Ligands and Environments

1 bound ligand:
Ligand 932 1 x 932
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-BM
Spacegroup: P212121
Unit cell:
a: 59.772Å b: 80.434Å c: 83.45Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.248 0.244 0.316
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

2 review citations

c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).
Gehringer et al. (2015)
1 more

3 mentions without citation

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