› 1wok

X-ray diffraction
3Å resolution

Crystal structure of catalytic domain of human poly(ADP-ribose) polymerase complexed with a quinoxaline-type inhibitor

Released:
DOI: 10.2210/pdb1wok/pdb
PDB entry 1wok coloured by chain, front view.
PDB entry 1wok coloured by chain, side view.
PDB entry 1wok coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of quinazolinone and quinoxaline derivatives as potent and selective poly(ADP-ribose) polymerase-1/2 inhibitors.
Iwashita A, Hattori K, Yamamoto H, Ishida J, Kido Y, Kamijo K, Murano K, Miyake H, Kinoshita T, Warizaya M, Ohkubo M, Matsuoka N, Mutoh S
FEBS Lett 579 1389-93 (2005)
PMID: 15733846

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 domains:
Structure domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-140789 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Poly [ADP-ribose] polymerase 1, processed C-terminus Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 350 amino acids
Theoretical weight: 39.2 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P09874 (Residues: 662-1011; Coverage: 35%)
Gene names: ADPRT, PARP1, PPOL
Sequence domains:
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand CNQ 4 x CNQ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SPRING-8 BEAMLINE BL26B2
Spacegroup: P21
Unit cell:
a: 90.05Å b: 77.08Å c: 113.72Å
α: 90° β: 117.43° γ: 90°
R-values:
R R work R free
0.233 0.233 0.288
Expression system: Escherichia coli

Quick links

Citations

13 review citations

Poly(ADP-ribose) polymerase and the therapeutic effects of its inhibitors.
Jagtap et al. (2005)
12 more

7 mentions without citation

A force field with discrete displaceable waters and desolvation entropy for hydrated ligand docking.
Forli et al. (2012)
6 more