› 4r5w

X-ray diffraction
2.84Å resolution

Human artd1 (parp1) - catalytic domain in complex with inhibitor xav939

Released:
DOI: 10.2210/pdb4r5w/pdb
PDB entry 4r5w coloured by chain, front view.
PDB entry 4r5w coloured by chain, side view.
PDB entry 4r5w 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: 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

2 bound ligands:
Ligand SO4 7 x SO4
Ligand XAV 2 x XAV
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.2
Spacegroup: P21
Unit cell:
a: 74.525Å b: 67.662Å c: 91.165Å
α: 90° β: 111.28° γ: 90°
R-values:
R R work R free
0.195 0.192 0.245
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

40 review citations

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

3 mentions without citation

Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.
Thorsell et al. (2017)
2 more