3HHK

HCV NS5b polymerase complex with a substituted benzothiadizine

3HHK の概要

• エントリーDOI: 10.2210/pdb3hhk/pdb
• 分子名称: HCV NS5 polymerase, 2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide (3 entities in total)
• 機能のキーワード: ns5b, polymerase, hcv, inhhibitor, atp-binding, envelope protein, helicase, hydrolase, membrane, nucleotide-binding, rna replication, transmembrane, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Hepatitis C virus subtype 1b
• 細胞内の位置: Virion : Q99AU2
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 125842.18

構造登録者

Concha, N.O.,Singh, O. (登録日: 2009-05-15, 公開日: 2009-09-08, 最終更新日: 2024-02-21)

主引用文献

Shaw, A.N.,Tedesco, R.,Bambal, R.,Chai, D.,Concha, N.O.,Darcy, M.G.,Dhanak, D.,Duffy, K.J.,Fitch, D.M.,Gates, A.,Johnston, V.K.,Keenan, R.M.,Lin-Goerke, J.,Liu, N.,Sarisky, R.T.,Wiggall, K.J.,Zimmerman, M.N.
Substituted benzothiadizine inhibitors of Hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 19:4350-4353, 2009

PubMed Abstract: The synthesis and optimisation of HCV NS5B polymerase inhibitors with improved potency versus the existing compound 1 is described. Substitution in the benzothiadiazine portion of the molecule, furnishing improvement in potency in the high protein Replicon assay, is highlighted, culminating in the discovery of 12h, a highly potent oxyacetamide derivative.

PubMed: 19515564
DOI: 10.1016/j.bmcl.2009.05.091

実験手法

X-RAY DIFFRACTION (1.7 Å)