› 5j8i

X-ray diffraction
2.4Å resolution

Crystal structure of TL11-113 bound to TAK1-TAB1

Released:
DOI: 10.2210/pdb5j8i/pdb
PDB entry 5j8i coloured by chain, front view.
PDB entry 5j8i coloured by chain, side view.
PDB entry 5j8i coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-guided development of covalent TAK1 inhibitors.
Tan L, Gurbani D, Weisberg EL, Hunter JC, Li L, Jones DS, Ficarro SB, Mowafy S, Tam CP, Rao S, Du G, Griffin JD, Sorger PK, Marto JA, Westover KD, Gray NS
Bioorg Med Chem 25 838-846 (2017)
PMID: 28011204

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: 314 amino acids
Theoretical weight: 35.46 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O43318 (Residues: 31-303; Coverage: 45%)
  • Canonical: Q15750 (Residues: 468-504; Coverage: 7%)
Gene names: MAP3K7, MAP3K7IP1, TAB1, TAK1
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 6H4 1 x 6H4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-ID
Spacegroup: I222
Unit cell:
a: 58.248Å b: 133.343Å c: 145.039Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.224 0.223 0.244
Expression system: Spodoptera frugiperda

Quick links

Citations

4 review citations

The Cysteinome of Protein Kinases as a Target in Drug Development.
Chaikuad et al. (2018)
3 more

1 mention without citation

Structure-guided development of covalent TAK1 inhibitors.
Tan et al. (2017)