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Keywords
Structure methods
Author
Journal
IF

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Structure paper

TitleFree energy perturbation (FEP)-guided scaffold hopping.
Journal, issue, pagesActa Pharm Sin B, Vol. 12, Page 1351-1362, Year 2022
Publish dateJul 7, 2021 (structure data deposition date)
AuthorsWu, D. / Zheng, X. / Liu, R. / Li, Z. / Jiang, Z. / Zhou, Q. / Huang, Y. / Wu, X.N. / Zhang, C. / Huang, Y.Y. / Luo, H.B.
External linksActa Pharm Sin B / PubMed:35530128
MethodsX-ray diffraction
Resolution2.20013606546 - 2.40006470991 Å
Structure data

PDB-7faq:
Crystal structure of PDE5A in complex with inhibitor L1
Method: X-RAY DIFFRACTION / Resolution: 2.20013606546 Å

PDB-7far:
Crystal structure of PDE5A in complex with inhibitor L12
Method: X-RAY DIFFRACTION / Resolution: 2.40006470991 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-2OI:
2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

ChemComp-HOH:
WATER

ChemComp-2VI:
5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

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

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