8UPW

Structure of SARS-Cov2 3CLPro in complex with Compound 34

8UPW の概要

• エントリーDOI: 10.2210/pdb8upw/pdb
• 関連するPDBエントリー: 8UPS 8UPU 8UPV
• 分子名称: 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (3 entities in total)
• 機能のキーワード: 3cl pro, mpro, inhibitor, viral protein, 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: 34326.15

構造登録者

Krishnamurthy, H.,Zhuang, N.,Qiang, D.,Wu, Y.,Klein, D.J. (登録日: 2023-10-23, 公開日: 2024-03-06, 最終更新日: 2024-03-27)

• 主引用文献: Shurtleff, V.W.,Layton, M.E.,Parish, C.A.,Perkins, J.J.,Schreier, J.D.,Wang, Y.,Adam, G.C.,Alvarez, N.,Bahmanjah, S.,Bahnck-Teets, C.M.,Boyce, C.W.,Burlein, C.,Cabalu, T.D.,Campbell, B.T.,Carroll, S.S.,Chang, W.,de Lera Ruiz, M.,Dolgov, E.,Fay, J.F.,Fox, N.G.,Goh, S.L.,Hartingh, T.J.,Hurzy, D.M.,Kelly 3rd, M.J.,Klein, D.J.,Klingler, F.M.,Krishnamurthy, H.,Kudalkar, S.,Mayhood, T.W.,McKenna, P.M.,Murray, E.M.,Nahas, D.,Nawrat, C.C.,Park, S.,Qian, D.,Roecker, A.J.,Sharma, V.,Shipe, W.D.,Su, J.,Taggart, R.V.,Truong, Q.,Wu, Y.,Zhou, X.,Zhuang, N.,Perlin, D.S.,Olsen, D.B.,Howe, J.A.,McCauley, J.A.; Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.; J.Med.Chem., 67:3935-3958, 2024; PubMed: 38365209; DOI: 10.1021/acs.jmedchem.3c02248

実験手法

X-RAY DIFFRACTION (1.44 Å)