› 4r6e

X-ray diffraction
2.2Å resolution

Human artd1 (parp1) - catalytic domain in complex with inhibitor niraparib

Released:
DOI: 10.2210/pdb4r6e/pdb
PDB entry 4r6e coloured by chain, front view.
PDB entry 4r6e coloured by chain, side view.
PDB entry 4r6e coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.
Thorsell AG, Ekblad T, Karlberg T, Löw M, Pinto AF, Trésaugues L, Moche M, Cohen MS, Schüler H
J Med Chem 60 1262-1271 (2017)
PMID: 28001384

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: 358 amino acids
Theoretical weight: 40.2 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P09874 (Residues: 662-1011; Coverage: 35%)
Gene names: ADPRT, PARP1, PPOL
Sequence domains:
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand 3JD 4 x 3JD
Ligand SO4 4 x SO4
Ligand GOL 3 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P212121
Unit cell:
a: 104.4Å b: 108.63Å c: 142.2Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.203 0.202 0.218
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

41 review citations

PARPs and ADP-ribosylation: recent advances linking molecular functions to biological outcomes.
Gupte et al. (2017)
40 more

17 mentions without citation

PARP1: Structural insights and pharmacological targets for inhibition.
Spiegel et al. (2021)
16 more