› 4und

X-ray diffraction
2.2Å resolution

HUMAN ARTD1 (PARP1) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR TALAZOPARIB

Released:
DOI: 10.2210/pdb4und/pdb
PDB entry 4und coloured by chain, front view.
PDB entry 4und coloured by chain, side view.
PDB entry 4und 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
Molecule details ›
Chains: A, B
Length: 373 amino acids
Theoretical weight: 41.86 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 2YQ 2 x 2YQ
Ligand NA 1 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P41212
Unit cell:
a: 103.455Å b: 103.455Å c: 168.539Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.227 0.226 0.246
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

8 mentions without citation

DNA repair targeted therapy: The past or future of cancer treatment?
Gavande et al. (2016)
7 more