4OEX: Crystal Structure Of The Pde5a1 Catalytic Domain In Complex With Novel Inhibitors

Citation:
Abstract
The significance of halogen bonding in protein-ligand interactions has been recognized recently. We present here the first comprehensive thermodynamic and structural characterization of halogen bonding in PDE5-inhibitor interactions. ITC studies reveal that binding strength of the halogen bonding between chlorine, bromine, and iodine of inhibitor and the protein is -1.57, -3.09, and -5.59 kJ/mol, respectively. The halogens interact with the designed residue Y612 and an unexpected buried water molecule.
PDB ID: 4OEXDownload
MMDB ID: 128201
PDB Deposition Date: 2014/1/14
Updated in MMDB: 2015/04
Experimental Method:
x-ray diffraction
Resolution: 2.14  Å
Source Organism:
Similar Structures:
Biological Unit for 4OEX: monomeric; determined by author and by software (PISA)
Molecular Components in 4OEX
Label Count Molecule
Protein (1 molecule)
1
Cgmp-specific 3',5'-cyclic Phosphodiesterase(Gene symbol: PDE5A)
Molecule annotation
Chemicals (3 molecules)
1
1
2
1
3
1
* Click molecule labels to explore molecular sequence information.

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