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Structure paper

TitleUtilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 54, Page 5607-5611, Year 2011
Publish dateJun 17, 2011 (structure data deposition date)
AuthorsXu, Z. / Liu, Z. / Chen, T. / Chen, T.T. / Wang, Z. / Tian, G. / Shi, J. / Wang, X. / Lu, Y. / Yan, X. ...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.
External linksJ. Med. Chem. / PubMed:21714539
MethodsX-ray diffraction
Resolution1.93 - 2.647 Å
Structure data

PDB-3shy:
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.647 Å

PDB-3shz:
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.449 Å

PDB-3sie:
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

Chemicals

ChemComp-5FO:
6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one

ChemComp-ZN:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-5CO:
5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one

ChemComp-5BO:
5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / PDE5A INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR complex

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