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8E5X

Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor

Summary for 8E5X
Entry DOI10.2210/pdb8e5x/pdb
Descriptor3C-like proteinase, (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, ... (5 entities in total)
Functional Keywordshydrolase, viral protein-inhibitor complex, viral protein/inhibitor
Biological sourceSevere acute respiratory syndrome coronavirus 2
Total number of polymer chains2
Total formula weight70634.62
Authors
Lovell, S.,Machen, A.J.,Battaile, K.P.,Dampalla, C.S.,Groutas, W.C. (deposition date: 2022-08-22, release date: 2022-09-07, Last modification date: 2024-05-01)
Primary citationDampalla, C.S.,Miller, M.J.,Kim, Y.,Zabiegala, A.,Nguyen, H.N.,Madden, T.K.,Thurman, H.A.,Machen, A.J.,Cooper, A.,Liu, L.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.
Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254:115376-115376, 2023
Cited by
PubMed: 37080108
DOI: 10.1016/j.ejmech.2023.115376
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.7 Å)
Structure validation

221051

數據於2024-06-12公開中

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