› 5ha9

X-ray diffraction
4.01Å resolution

Crystal structure-based design and disovery of a novel PARP1 antiagonist (BL-PA10) that induces apoptosis and inhibits metastasis in triple negative breast cancer

Released:
DOI: 10.2210/pdb5ha9/pdb
PDB entry 5ha9 coloured by chain, front view.
PDB entry 5ha9 coloured by chain, side view.
PDB entry 5ha9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Crystal structure-based discovery of a novel synthesized PARP1 inhibitor (OL-1) with apoptosis-inducing mechanisms in triple-negative breast cancer.
Fu L, Wang S, Wang X, Wang P, Zheng Y, Yao D, Guo M, Zhang L, Ouyang L
Sci Rep 6 3 (2016)
PMID: 28442756

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-140788 (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: 351 amino acids
Theoretical weight: 39.33 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli K-12
UniProt:
  • Canonical: P09874 (Residues: 662-1011; Coverage: 35%)
Gene names: ADPRT, PARP1, PPOL
Sequence domains:

Ligands and Environments

3 bound ligands:
Ligand GOL 2 x GOL
Ligand SO4 6 x SO4
Ligand TP0 1 x TP0
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U
Spacegroup: P212121
Unit cell:
a: 48Å b: 92.431Å c: 162.932Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.248 0.242 0.358
Expression system: Escherichia coli K-12

Quick links

Citations

7 review citations

CircRNA: a novel type of biomarker for cancer.
Zhang et al. (2018)
6 more

3 mentions without citation

Small Molecules Targeting Programmed Cell Death in Breast Cancer Cells.
Maniam et al. (2021)
2 more