› 5xsu

X-ray diffraction
2.4Å resolution

novel orally efficacious inhibitors complexed with PARP1

Released:
DOI: 10.2210/pdb5xsu/pdb
PDB entry 5xsu coloured by chain, front view.
PDB entry 5xsu coloured by chain, side view.
PDB entry 5xsu coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors.
Chen X, Huan X, Liu Q, Wang Y, He Q, Tan C, Chen Y, Ding J, Xu Y, Miao Z, Yang C
Eur J Med Chem 145 389-403 (2018)
PMID: 29335205

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: 355 amino acids
Theoretical weight: 39.58 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P09874 (Residues: 662-1011; Coverage: 35%)
Gene names: ADPRT, PARP1, PPOL
Sequence domains:
Structure domains: Phosphoenolpyruvate Carboxykinase; domain 3

Ligands and Environments

2 bound ligands:
Ligand SO4 16 x SO4
Ligand 8E3 4 x 8E3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U1
Spacegroup: P212121
Unit cell:
a: 103.67Å b: 107.27Å c: 142.54Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.223 0.221 0.274
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Advances and perspectives of PARP inhibitors.
Yi et al. (2019)
2 more

1 mention without citation

Discovery of novel anti-tumor compounds targeting PARP-1 with induction of autophagy through in silico and in vitro screening.
Shi et al. (2022)