7L13

CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 21

7L13 の概要

• エントリーDOI: 10.2210/pdb7l13/pdb
• 分子名称: 3C-like proteinase, (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione (3 entities in total)
• 機能のキーワード: novel coronavirus, antiviral, drug design, viral protein, hydrolase
• 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: 68184.46

構造登録者

Deshmukh, M.G.,Ippolito, J.A.,Zhang, C.H.,Jorgensen, W.L.,Anderson, K.S. (登録日: 2020-12-14, 公開日: 2021-03-03, 最終更新日: 2023-10-18)

• 主引用文献: Zhang, C.H.,Stone, E.A.,Deshmukh, M.,Ippolito, J.A.,Ghahremanpour, M.M.,Tirado-Rives, J.,Spasov, K.A.,Zhang, S.,Takeo, Y.,Kudalkar, S.N.,Liang, Z.,Isaacs, F.,Lindenbach, B.,Miller, S.J.,Anderson, K.S.,Jorgensen, W.L.; Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.; Acs Cent.Sci., 7:467-475, 2021; PubMed: 33786375; DOI: 10.1021/acscentsci.1c00039

実験手法

X-RAY DIFFRACTION (2.17 Å)