› 5xsr

X-ray diffraction
2.3Å resolution

novel orally efficacious inhibitors complexed with PARP1

Released:
DOI: 10.2210/pdb5xsr/pdb
PDB entry 5xsr coloured by chain, front view.
PDB entry 5xsr coloured by chain, side view.
PDB entry 5xsr 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 Chain: A
Molecule details ›
Chain: A
Length: 355 amino acids
Theoretical weight: 39.58 KDa
Source organism: Homo sapiens
Expression system: Enterobacteria phage L1
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 8EC 1 x 8EC
Ligand SO4 2 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U1
Spacegroup: P6522
Unit cell:
a: 94.08Å b: 94.08Å c: 225.42Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.213 0.213 0.233
Expression system: Enterobacteria phage L1

Quick links

Citations

3 review citations

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

3 mentions without citation

Molecular mechanism underlying the anti-inflammatory effects of volatile components of Ligularia fischeri (Ledeb) Turcz based on network pharmacology.
Huang et al. (2020)
2 more