8UPV

Structure of SARS-Cov2 3CLPro in complex with Compound 33

Summary for 8UPV

• Entry DOI: 10.2210/pdb8upv/pdb
• Related: 8UPS
• Descriptor: 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-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)
• Functional Keywords: 3cl pro, mpro, inhibitor, viral protein, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 1
• Total formula weight: 34326.15

Authors

Krishnamurthy, H.,Zhuang, N.,Qiang, D.,Wu, Y.,Klein, D.J. (deposition date: 2023-10-23, release date: 2024-03-06, Last modification date: 2024-03-27)

• Primary citation: 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

Experimental method

X-RAY DIFFRACTION (1.57 Å)