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Structure paper

TitleDiscovery of novel PDE4 inhibitors targeting the M-pocket from natural mangostanin with improved safety for the treatment of Inflammatory Bowel Diseases.
Journal, issue, pagesEur. J. Med. Chem., Vol. 242, Page 114631-114631, Year 2022
Publish dateMar 17, 2022 (structure data deposition date)
AuthorsLiu, H. / Wang, Q. / Huang, Y. / Deng, J. / Xie, X. / Zhu, J. / Yuan, Y. / He, Y.M. / Huang, Y.Y. / Luo, H.B. / He, X.
External linksEur. J. Med. Chem. / PubMed:35985255
MethodsX-ray diffraction
Resolution2.00067450802 - 2.10041402486 Å
Structure data

PDB-7xaa:
Crystal structure of PDE4D catalytic domain complexed with compound 21d
Method: X-RAY DIFFRACTION / Resolution: 2.10041402486 Å

PDB-7xab:
Crystal structure of PDE4D catalytic domain complexed with compound 22d
Method: X-RAY DIFFRACTION / Resolution: 2.00067450802 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-AQL:
8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one

ChemComp-HOH:
WATER

ChemComp-AWI:
9-(cyclopropylmethoxy)-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE / PDE4 inhibitor

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