› 4pjt

X-ray diffraction
2.35Å resolution

Structure of PARP1 catalytic domain bound to inhibitor BMN 673

Released:
DOI: 10.2210/pdb4pjt/pdb
PDB entry 4pjt coloured by chain, front view.
PDB entry 4pjt coloured by chain, side view.
PDB entry 4pjt coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural basis for the inhibition of poly(ADP-ribose) polymerases 1 and 2 by BMN 673, a potent inhibitor derived from dihydropyridophthalazinone.
Aoyagi-Scharber M, Gardberg AS, Yip BK, Wang B, Shen Y, Fitzpatrick PA
Acta Crystallogr F Struct Biol Commun 70 1143-9 (2014)
PMID: 25195882

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 analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-140785 (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: 370 amino acids
Theoretical weight: 41.41 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

3 bound ligands:
Ligand SO4 15 x SO4
Ligand 2YQ 4 x 2YQ
Ligand GOL 3 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P212121
Unit cell:
a: 103.69Å b: 108.15Å c: 142Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.19 0.188 0.228
Expression system: Escherichia coli

Quick links

Citations

6 review citations

Understanding specific functions of PARP-2: new lessons for cancer therapy.
Ali et al. (2016)
5 more

8 mentions without citation

Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints.
Rácz et al. (2018)
7 more