8KHU

Hepatitis B virus core protein Y132A mutant in complex with THPP derivatives 48

8KHU の概要

• エントリーDOI: 10.2210/pdb8khu/pdb
• 分子名称: Capsid protein, ISOPROPYL ALCOHOL, (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, ... (5 entities in total)
• 機能のキーワード: hbv capsid assembly mudulator, antiviral protein, viral protein
• 由来する生物種: Hepatitis B virus adw/991
• タンパク質・核酸の鎖数: 7
• 化学式量合計: 125365.51

構造登録者

Zhou, Z.,Xu, Z.H. (登録日: 2023-08-22, 公開日: 2023-10-25, 最終更新日: 2024-11-13)

主引用文献

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.
Discovery of 4,5,6,7-Tetrahydropyrazolo[1.5-a]pyrizine Derivatives as Core Protein Allosteric Modulators (CpAMs) for the Inhibition of Hepatitis B Virus.
J.Med.Chem., 66:14116-14132, 2023

PubMed Abstract: Hepatitis B Virus (HBV) core protein allosteric modulators (CpAMs) are an attractive class of potential anti-HBV therapeutic agents. Here we describe the efforts toward the discovery of a series of 4,5,6,7-tetrahydropyrazolo[1,5-]pyrazine (THPP) compounds as HBV CpAMs that effectively inhibit a broad range of nucleos(t)ide-resistant HBV variants. The lead compound demonstrated inhibition of HBV DNA viral load in a HBV AAV mouse model by oral administration.

PubMed: 37801325
DOI: 10.1021/acs.jmedchem.3c01145

実験手法

X-RAY DIFFRACTION (2 Å)