› 5kpq

X-ray diffraction
2.55Å resolution

Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor

Released:
DOI: 10.2210/pdb5kpq/pdb
PDB entry 5kpq coloured by chain, front view.
PDB entry 5kpq coloured by chain, side view.
PDB entry 5kpq coloured by chain, top view.
Source organism: Homo sapiens
Entry authors: Cao R, Wang YL, Zhou J, Huang N, Xu BL

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
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:
Structure domains: Phosphoenolpyruvate Carboxykinase; domain 3

Ligands and Environments

1 bound ligand:
Ligand 6X2 2 x 6X2
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U
Spacegroup: P212121
Unit cell:
a: 48.628Å b: 92.465Å c: 163.847Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.235 0.233 0.282
Expression system: Escherichia coli

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