› 8he7

X-ray diffraction
2.1Å resolution

ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor

Released:
DOI: 10.2210/pdb8he7/pdb
PDB entry 8he7 coloured by chain, front view.
PDB entry 8he7 coloured by chain, side view.
PDB entry 8he7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Quinazoline-2,4(1H,3H)-dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis.
Zhou J, Du T, Wang X, Yao H, Deng J, Li Y, Chen X, Sheng L, Ji M, Xu B
J Med Chem 66 14095-14115 (2023)
PMID: 37843892

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

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
Molecule details ›
Chains: A, B
Length: 350 amino acids
Theoretical weight: 39.17 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P09874 (Residues: 662-1011; Coverage: 35%)
Gene names: ADPRT, PARP1, PPOL
Sequence domains:

Ligands and Environments

2 bound ligands:
Ligand 1WI 2 x 1WI
Ligand SO4 5 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL02U1
Spacegroup: P212121
Unit cell:
a: 48.428Å b: 92.007Å c: 162.805Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.193 0.19 0.25
Expression system: Escherichia coli

Quick links