› 4l52

X-ray diffraction
2.54Å resolution

Crystal Structure of 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethan-1-one bound to TAK1-TAB1

Released:
DOI: 10.2210/pdb4l52/pdb
PDB entry 4l52 coloured by chain, front view.
PDB entry 4l52 coloured by chain, side view.
PDB entry 4l52 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery and optimization of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1.
Hornberger KR, Berger DM, Crew AP, Dong H, Kleinberg A, Li AH, Medeiros MR, Mulvihill MJ, Siu K, Tarrant J, Wang J, Weng F, Wilde VL, Albertella M, Bittner M, Cooke A, Gray MJ, Maresca P, May E, Meyn P, Peick W, Romashko D, Tanowitz M, Tokar B
Bioorg Med Chem Lett 23 4517-22 (2013)
PMID: 23850198

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-128894 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase kinase kinase 7; TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 Chain: A
Molecule details ›
Chain: A
Length: 307 amino acids
Theoretical weight: 34.71 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O43318 (Residues: 31-303; Coverage: 45%)
  • Canonical: Q15750 (Residues: 468-496; Coverage: 6%)
Gene names: MAP3K7, MAP3K7IP1, TAB1, TAK1
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: I222
Unit cell:
a: 58.16Å b: 133.784Å c: 142.237Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.196 0.195 0.23
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

TAK1 selective inhibition: state of the art and future opportunities.
Kilty et al. (2015)
3 other articles

6 mentions without citation

In silico structure-based approaches to discover protein-protein interaction-targeting drugs.
Shin et al. (2017)
5 more