3SHY

Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors

Summary for 3SHY

• Entry DOI: 10.2210/pdb3shy/pdb
• Related: 1T9R 3SHZ 3SIE
• Descriptor: cGMP-specific 3',5'-cyclic phosphodiesterase, 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, ZINC ION, ... (5 entities in total)
• Functional Keywords: pde5a inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 1
• Total formula weight: 40667.93

Authors

Chen, T.T.,Chen, T.,Xu, Y.C. (deposition date: 2011-06-17, release date: 2011-08-24, Last modification date: 2024-03-20)

Primary citation

Xu, Z.,Liu, Z.,Chen, T.,Chen, T.T.,Wang, Z.,Tian, G.,Shi, J.,Wang, X.,Lu, Y.,Yan, X.,Wang, G.,Jiang, H.,Chen, K.,Wang, S.,Xu, Y.,Shen, J.,Zhu, W.
Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54:5607-5611, 2011

PubMed Abstract: 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.

PubMed: 21714539
DOI: 10.1021/jm200644r

Experimental method

X-RAY DIFFRACTION (2.647 Å)