7LB7

Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with Telaprevir

7LB7 の概要

• エントリーDOI: 10.2210/pdb7lb7/pdb
• 分子名称: 3C-like proteinase, (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide (3 entities in total)
• 機能のキーワード: cysteine protease, dimer, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV,SARS-CoV-2)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 34507.41

構造登録者

Kovalevsky, A.Y.,Kneller, D.W.,Coates, L. (登録日: 2021-01-07, 公開日: 2021-01-20, 最終更新日: 2024-04-03)

• 主引用文献: Kneller, D.W.,Phillips, G.,Weiss, K.L.,Zhang, Q.,Coates, L.,Kovalevsky, A.; Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography.; J.Med.Chem., 64:4991-5000, 2021; PubMed: 33755450; DOI: 10.1021/acs.jmedchem.1c00058

実験手法

NEUTRON DIFFRACTION (2.4 Å)
X-RAY DIFFRACTION (2 Å)