7LME

SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide

7LME の概要

• エントリーDOI: 10.2210/pdb7lme/pdb
• 分子名称: 3C-like proteinase, ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide (3 entities in total)
• 機能のキーワード: 3clpro, sars-cov-2 main protease, sars-cov-2 3clpro, inhibitor complex, protease, viral protein, hydrolase-inhibitor complex, 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: 2
• 化学式量合計: 68514.11

構造登録者

Goins, C.M.,Arya, T.,Macdonald, J.D.,Stauffer, S.R. (登録日: 2021-02-05, 公開日: 2021-08-11, 最終更新日: 2023-10-18)

• 主引用文献: Han, S.H.,Goins, C.M.,Arya, T.,Shin, W.J.,Maw, J.,Hooper, A.,Sonawane, D.P.,Porter, M.R.,Bannister, B.E.,Crouch, R.D.,Lindsey, A.A.,Lakatos, G.,Martinez, S.R.,Alvarado, J.,Akers, W.S.,Wang, N.S.,Jung, J.U.,Macdonald, J.D.,Stauffer, S.R.; Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).; J.Med.Chem., 65:2880-2904, 2022; PubMed: 34347470; DOI: 10.1021/acs.jmedchem.1c00598

実験手法

X-RAY DIFFRACTION (2.1 Å)