2XCN

Crystal structure of HCV NS3 protease with a boronate inhibitor

2XCN の概要

• エントリーDOI: 10.2210/pdb2xcn/pdb
• 関連するPDBエントリー: 2A4Q 2A4R 2F9U 2XCF
• 分子名称: NS3 PROTEASE, NS4A, N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE, ... (6 entities in total)
• 機能のキーワード: hydrolase, serine protease
• 由来する生物種: HEPATITIS C VIRUS; 詳細
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 48164.33

構造登録者

Li, X.,Zhang, Y.-K.,Liu, Y.,Ding, C.Z.,Li, Q.,Zhou, Y.,Plattner, J.J.,Baker, S.J.,Qian, X.,Fan, D.,Liao, L.,Ni, Z.-J.,White, G.V.,Mordaunt, J.E.,Lazarides, L.X.,Slater, M.J.,Jarvest, R.L.,Thommes, P.,Ellis, M.,Edge, C.M.,Hubbard, J.A.,Nassau, P.,McDowell, B.,Skarzynski, T.J.,Rowland, P.,Somers, D.O.,Kazmierski, W.M.,Grimes, R.M.,Wright, L.L.,Smith, G.K.,Zou, W.,Wright, J.,Pennicott, L.E. (登録日: 2010-04-23, 公開日: 2010-06-02, 最終更新日: 2024-11-13)

主引用文献

Li, X.,Zhang, Y.-K.,Liu, Y.,Ding, C.Z.,Li, Q.,Zhou, Y.,Plattner, J.J.,Baker, S.J.,Qian, X.,Fan, D.,Liao, L.,Ni, Z.-J.,White, G.V.,Mordaunt, J.E.,Lazarides, L.X.,Slater, M.J.,Jarvest, R.L.,Edge, C.M.,Hubbard, J.A.,Nassau, P.,Mcdowell, B.,Skarzynski, T.J.,Thommes, P.,Ellis, M.,Rowland, P.,Somers, D.O.,Kazmierski, W.M.,Grimes, R.M.,Wright, L.L.,Smith, G.K.,Zou, W.,Wright, J.,Pennicott, L.E.
Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Bioorg.Med.Chem.Lett., 20:3550-, 2010

PubMed Abstract: We have designed and synthesized a novel series of alpha-amino cyclic boronates and incorporated them successfully in several acyclic templates at the P1 position. These compounds are inhibitors of the HCV NS3 serine protease, and structural studies show that they inhibit the NS3 protease by trapping the Ser-139 hydroxyl group in the active site. Synthetic methodologies and SARs of this series of compounds are described.

PubMed: 20493689
DOI: 10.1016/J.BMCL.2010.04.129

実験手法

X-RAY DIFFRACTION (3.02 Å)