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TitleDiscovery of 4,5,6,7-Tetrahydropyrazolo[1.5-a]pyrizine Derivatives as Core Protein Allosteric Modulators (CpAMs) for the Inhibition of Hepatitis B Virus.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 14116-14132, Year 2023
Publish dateAug 22, 2023 (structure data deposition date)
AuthorsKou, B. / Zhang, Z. / Han, X. / Zhou, Z. / Xu, Z. / Zhou, X. / Shen, F. / Zhou, Y. / Tian, X. / Yang, G. ...Kou, B. / Zhang, Z. / Han, X. / Zhou, Z. / Xu, Z. / Zhou, X. / Shen, F. / Zhou, Y. / Tian, X. / Yang, G. / Young, J.A.T. / Qiu, H. / Ottaviani, G. / Mayweg, A. / Zhu, W. / Shen, H.C. / Liu, H. / Hu, T.
External linksJ. Med. Chem. / PubMed:37801325
MethodsX-ray diffraction
Resolution2 Å
Structure data

PDB-8khu:
Hepatitis B virus core protein Y132A mutant in complex with THPP derivatives 48
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-IPA:
ISOPROPYL ALCOHOL / alkaloid*YM

ChemComp-VX0:
(6~{S},7~{R})-6,7-dimethyl-3-(2-oxidanylidenepyrrolidin-1-yl)-~{N}-[3,4,5-tris(fluoranyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-5-carboxamide

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • hepatitis b virus adw/991
KeywordsVIRAL PROTEIN / HBV capsid assembly mudulator / ANTIVIRAL PROTEIN

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