8DMD

Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound ZZ4461624291

8DMD の概要

• エントリーDOI: 10.2210/pdb8dmd/pdb
• 関連するPDBエントリー: 8DL9 8DLB
• 分子名称: 3C-like proteinase, 1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one (3 entities in total)
• 機能のキーワード: viral cysteine protease, homodimer, enzyme-inhibitor complex, hydrolase, hydrolase-inhibitor complex, hydrolase/inhibitor
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 34134.39

構造登録者

Kovalevsky, A.,Coates, L.,Kneller, D.W. (登録日: 2022-07-08, 公開日: 2023-05-17, 最終更新日: 2023-10-25)

• 主引用文献: Joshi, R.P.,Schultz, K.J.,Wilson, J.W.,Kruel, A.,Varikoti, R.A.,Kombala, C.J.,Kneller, D.W.,Galanie, S.,Phillips, G.,Zhang, Q.,Coates, L.,Parvathareddy, J.,Surendranathan, S.,Kong, Y.,Clyde, A.,Ramanathan, A.,Jonsson, C.B.,Brandvold, K.R.,Zhou, M.,Head, M.S.,Kovalevsky, A.,Kumar, N.; AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.; J.Chem.Inf.Model., 63:1438-1453, 2023; PubMed: 36808989; DOI: 10.1021/acs.jcim.2c01377

実験手法

X-RAY DIFFRACTION (2 Å)