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Structure paper

TitleThermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 3588-3593, Year 2014
Publish dateJan 14, 2014 (structure data deposition date)
AuthorsRen, J. / He, Y. / Chen, W. / Chen, T. / Wang, G. / Wang, Z. / Xu, Z. / Luo, X. / Zhu, W. / Jiang, H. ...Ren, J. / He, Y. / Chen, W. / Chen, T. / Wang, G. / Wang, Z. / Xu, Z. / Luo, X. / Zhu, W. / Jiang, H. / Shen, J. / Xu, Y.
External linksJ. Med. Chem. / PubMed:24702184
MethodsX-ray diffraction
Resolution2.14 - 2.44 Å
Structure data

PDB-4oew:
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.44 Å

PDB-4oex:
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-MG:
Unknown entry

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

ChemComp-HOH:
WATER

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

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

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