3SIE
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
Summary for 3SIE
| Entry DOI | 10.2210/pdb3sie/pdb |
| Related | 3SHY 3SHZ |
| Descriptor | cGMP-specific 3',5'-cyclic phosphodiesterase, 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one (3 entities in total) |
| Functional Keywords | pde5a inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
| Biological source | Homo sapiens |
| Total number of polymer chains | 2 |
| Total formula weight | 81181.02 |
| 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 Cited by 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: 21714539DOI: 10.1021/jm200644r PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.93 Å) |
Structure validation
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