› 4j22

X-ray diffraction
2.12Å resolution

Tankyrase 2 in complex with 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

Released:
DOI: 10.2210/pdb4j22/pdb
PDB entry 4j22 coloured by chain, front view.
PDB entry 4j22 coloured by chain, side view.
PDB entry 4j22 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-based ligand design of novel potent inhibitors of tankyrases.
Larsson EA, Jansson A, Ng FM, Then SW, Panicker R, Liu B, Sangthongpitag K, Pendharkar V, Tai SJ, Hill J, Dan C, Ho SY, Cheong WW, Poulsen A, Blanchard S, Lin GR, Alam J, Keller TH, Nordlund P
J Med Chem 56 4497-508 (2013)
PMID: 23672613

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-190549 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Poly [ADP-ribose] polymerase tankyrase-2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 210 amino acids
Theoretical weight: 23.99 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9H2K2 (Residues: 952-1161; Coverage: 18%)
Gene names: PARP5B, TANK2, TNKL, TNKS2
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 4 x SO4
Ligand AJ7 2 x AJ7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Spacegroup: C2221
Unit cell:
a: 94.158Å b: 95.919Å c: 116.271Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.194 0.243
Expression system: Escherichia coli

Quick links

Citations

10 review citations

The Cellular Thermal Shift Assay: A Novel Biophysical Assay for In Situ Drug Target Engagement and Mechanistic Biomarker Studies.
Martinez Molina et al. (2016)
9 more

1 mention without citation

A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening.
Scantlebury et al. (2023)