7T41

Structure of MERS 3CL protease in complex with inhibitor 14c

7T41 の概要

• エントリーDOI: 10.2210/pdb7t41/pdb
• 分子名称: 3C-like proteinase, (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, ... (4 entities in total)
• 機能のキーワード: covid-19, protease, mers 3cl protease inhhibitors, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012) (MERS-CoV, Betacoronavirus England 1)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 35439.51

構造登録者

Lovell, S.,Kashipathy, M.M.,Battaile, K.P.,Chamandi, S.D.,Kim, Y.,Groutas, W.C.,Chang, K.O. (登録日: 2021-12-09, 公開日: 2021-12-22, 最終更新日: 2023-10-18)

• 主引用文献: Dampalla, C.S.,Rathnayake, A.D.,Galasiti Kankanamalage, A.C.,Kim, Y.,Perera, K.D.,Nguyen, H.N.,Miller, M.J.,Madden, T.K.,Picard, H.R.,Thurman, H.A.,Kashipathy, M.M.,Liu, L.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.; Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.; J.Med.Chem., 65:7818-7832, 2022; PubMed: 35638577; DOI: 10.1021/acs.jmedchem.2c00224

実験手法

X-RAY DIFFRACTION (2.1 Å)