3SIE: Crystal Structure Of The Pde5a1 Catalytic Domain In Complex With Novel Inhibitors

For proof-of-concept of halogen bonding in drug design, a series of halogenated compounds were designed based on a lead structure as new inhibitors of phosphodiesterase type 5. Bioassay results revealed a good correlation between the measured bioactivity and the calculated halogen bond energy. Our X-ray crystal structures verified the existence of the predicted halogen bonds, demonstrating that the halogen bond is an applicable tool in drug design and should be routinely considered in lead optimization.
PDB ID: 3SIEDownload
MMDB ID: 92955
PDB Deposition Date: 2011/6/17
Updated in MMDB: 2011/08
Experimental Method:
x-ray diffraction
Resolution: 1.93  Å
Source Organism:
Similar Structures:
Biological Unit for 3SIE: monomeric; determined by author and by software (PISA)
Molecular Components in 3SIE
Label Count Molecule
Protein (1 molecule)
Cgmp-specific 3',5'-cyclic Phosphodiesterase(Gene symbol: PDE5A)
Molecule annotation
Chemical (1 molecule)
* Click molecule labels to explore molecular sequence information.

Citing MMDB