› 4li6

X-ray diffraction
2.05Å resolution

TANKYRASE-1 Complexed with small molecule inhibitor N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide

Released:
DOI: 10.2210/pdb4li6/pdb
PDB entry 4li6 coloured by chain, front view.
PDB entry 4li6 coloured by chain, side view.
PDB entry 4li6 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of NVP-TNKS656: the use of structure-efficiency relationships to generate a highly potent, selective, and orally active tankyrase inhibitor.
Shultz MD, Cheung AK, Kirby CA, Firestone B, Fan J, Chen CH, Chen Z, Chin DN, Dipietro L, Fazal A, Feng Y, Fortin PD, Gould T, Lagu B, Lei H, Lenoir F, Majumdar D, Ochala E, Palermo MG, Pham L, Pu M, Smith T, Stams T, Tomlinson RC, Touré BB, Visser M, Wang RM, Waters NJ, Shao W
J Med Chem 56 6495-511 (2013)
PMID: 23844574

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 224 amino acids
Theoretical weight: 25.41 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O95271 (Residues: 1105-1327; Coverage: 17%)
Gene names: PARP5A, PARPL, TIN1, TINF1, TNKS, TNKS1
Sequence domains: Poly(ADP-ribose) polymerase catalytic domain
Structure domains: Phosphoenolpyruvate Carboxykinase; domain 3

Ligands and Environments

3 bound ligands:
Ligand ZN 2 x ZN
Ligand SO4 5 x SO4
Ligand 1XO 2 x 1XO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: C2
Unit cell:
a: 124.082Å b: 44.814Å c: 87.846Å
α: 90° β: 90.22° γ: 90°
R-values:
R R work R free
0.176 0.172 0.224
Expression system: Escherichia coli

Quick links

Citations

20 review citations

WNT signalling in prostate cancer.
Murillo-Garzón et al. (2017)
19 more

1 mention without citation

Tankyrases/β-catenin Signaling Pathway as an Anti-proliferation and Anti-metastatic Target in Hepatocarcinoma Cell Lines.
Huang et al. (2020)