3KN2

HCV NS3 Protease Domain with ketoamide inhibitor

3KN2 の概要

• エントリーDOI: 10.2210/pdb3kn2/pdb
• 分子名称: HCV NS3 Protease Domain, Peptide KK-NS4A-KK, ZINC ION, ... (5 entities in total)
• 機能のキーワード: hepatitis c virus, ns3 protease domain, serine protease, ketoamide inhibitor, atp-binding, capsid protein, envelope protein, helicase, host membrane, hydrolase, membrane, nucleotide-binding, rna replication, transmembrane, virion
• 由来する生物種: Hepatitis C virus subtype 1a; 詳細
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 48104.27

構造登録者

Nair, L.G.,Sannigrahi, M.,Pinto, P.,Bogen, S.,Chen, K.X.,Njoroge, G.,Prongay, A. (登録日: 2009-11-11, 公開日: 2010-01-19, 最終更新日: 2024-11-27)

主引用文献

Nair, L.G.,Sannigrahi, M.,Bogen, S.,Pinto, P.,Chen, K.X.,Prongay, A.,Tong, X.,Cheng, K.C.,Girijavallabhan, V.,George Njoroge, F.
P4 capped amides and lactams as HCV NS3 protease inhibitors with improved potency and DMPK profile.
Bioorg.Med.Chem.Lett., 20:567-570, 2010

PubMed Abstract: SAR studies on the extension of P3 unit of Boceprevir (1, SCH 503034) with amides and lactams and their synthesis is described. Extensive SAR studies resulted in the identification of 36 bearing 4, 4-dimethyl lactam as the new P4 cap unit with improved potency (K(i)( *)=15nM, EC 90=70nM) and pharmacokinetic properties (Rat AUC (PO)=3.52microMh) compared to 1.

PubMed: 20004570
DOI: 10.1016/j.bmcl.2009.11.094

実験手法

X-RAY DIFFRACTION (2.3 Å)