› 4rv6

X-ray diffraction
3.19Å resolution

Human ARTD1 (PARP1) catalytic domain in complex with inhibitor Rucaparib

Released:
DOI: 10.2210/pdb4rv6/pdb
PDB entry 4rv6 coloured by chain, front view.
PDB entry 4rv6 coloured by chain, side view.
PDB entry 4rv6 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: 352 amino acids
Theoretical weight: 39.39 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

2 bound ligands:
Ligand SO4 6 x SO4
Ligand RPB 2 x RPB
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.2
Spacegroup: P2
Unit cell:
a: 93.631Å b: 85.099Å c: 101.945Å
α: 90° β: 100.97° γ: 90°
R-values:
R R work R free
0.183 0.181 0.212
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

39 review citations

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

7 mentions without citation

Impact of the Protein Data Bank on antineoplastic approvals.
Westbrook et al. (2020)
6 more