› 6qxu

X-ray diffraction
1.2Å resolution

Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one

Released:
DOI: 10.2210/pdb6qxu/pdb
PDB entry 6qxu coloured by chain, front view.
PDB entry 6qxu coloured by chain, side view.
PDB entry 6qxu coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery and Optimization of 2-Arylquinazolin-4-ones into a Potent and Selective Tankyrase Inhibitor Modulating Wnt Pathway Activity.
Buchstaller HP, Anlauf U, Dorsch D, Kuhn D, Lehmann M, Leuthner B, Musil D, Radtki D, Ritzert C, Rohdich F, Schneider R, Esdar C
J Med Chem 62 7897-7909 (2019)
PMID: 31381853

Function and Biology Details

Reaction catalysed: 
NAD(+) + (ADP-D-ribosyl)(n)-acceptor = nicotinamide + (ADP-D-ribosyl)(n+1)-acceptor
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-131875 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Poly [ADP-ribose] polymerase tankyrase-1 Chain: A
Molecule details ›
Chain: A
Length: 211 amino acids
Theoretical weight: 24.21 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O95271 (Residues: 1104-1314; Coverage: 16%)
Gene names: PARP5A, PARPL, TIN1, TINF1, TNKS, TNKS1
Sequence domains: Poly(ADP-ribose) polymerase catalytic domain

Ligands and Environments

3 bound ligands:
Ligand BME 1 x BME
Ligand JKN 1 x JKN
Ligand ZN 1 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: C2221
Unit cell:
a: 77.94Å b: 94.64Å c: 62.34Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.19 0.189 0.213
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Wnt signaling in breast cancer: biological mechanisms, challenges and opportunities.
Xu et al. (2020)
1 more