6XHN
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![BU of 6xhn by Molmil](/molmil-images/mine/6xhn) | Covalent complex of SARS-CoV main protease with 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | 分子名称: | (3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate, 1,2-ETHANEDIOL, 3C-like proteinase | 著者 | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | 登録日 | 2020-06-19 | 公開日 | 2020-07-08 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.377 Å) | 主引用文献 | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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4M0W
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![BU of 4m0w by Molmil](/molmil-images/mine/4m0w) | Crystal Structure of SARS-CoV papain-like protease C112S mutant in complex with ubiquitin | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, GLYCEROL, Replicase polyprotein 1a, ... | 著者 | Chou, C.-Y, Chen, H.-Y, Lai, H.-Y, Cheng, S.-C, Chou, Y.-W. | 登録日 | 2013-08-02 | 公開日 | 2014-02-12 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Structural basis for catalysis and ubiquitin recognition by the severe acute respiratory syndrome coronavirus papain-like protease Acta Crystallogr.,Sect.D, 70, 2014
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2ACF
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![BU of 2acf by Molmil](/molmil-images/mine/2acf) | NMR STRUCTURE OF SARS-COV NON-STRUCTURAL PROTEIN NSP3A (SARS1) FROM SARS CORONAVIRUS | 分子名称: | GLYCEROL, Replicase polyprotein 1ab | 著者 | Saikatendu, K.S, Joseph, J.S, Subramanian, V, Neuman, B.W, Buchmeier, M.J, Stevens, R.C, Kuhn, P, Joint Center for Structural Genomics (JCSG) | 登録日 | 2005-07-18 | 公開日 | 2006-02-14 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Structural basis of severe acute respiratory syndrome coronavirus ADP-ribose-1''-phosphate dephosphorylation by a conserved domain of nsP3. Structure, 13, 2005
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6XHO
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![BU of 6xho by Molmil](/molmil-images/mine/6xho) | Covalent complex of SARS-CoV main protease with ethyl (4R)-4-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-leucyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase, ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | 著者 | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | 登録日 | 2020-06-19 | 公開日 | 2020-07-08 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.446 Å) | 主引用文献 | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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6W79
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![BU of 6w79 by Molmil](/molmil-images/mine/6w79) | |
6XHL
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![BU of 6xhl by Molmil](/molmil-images/mine/6xhl) | Covalent complex of SARS-CoV main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | 分子名称: | 3C-like proteinase, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | 著者 | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | 登録日 | 2020-06-19 | 公開日 | 2020-07-08 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.471 Å) | 主引用文献 | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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6WCO
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5C5O
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![BU of 5c5o by Molmil](/molmil-images/mine/5c5o) | Structure of SARS-3CL protease complex with a phenyl-beta-alanyl (S,R)-N-decalin type inhibitor | 分子名称: | (2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal, 3C-like proteinase | 著者 | Akaji, K, Teruya, K, Shimamoto, Y, Sanjho, A, Yamashita, E, Nakagawa, A. | 登録日 | 2015-06-21 | 公開日 | 2016-06-22 | 最終更新日 | 2020-01-29 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Fused-ring structure of N-decalin as a novel scaffold for SARS 3CL protease inhibitors to be published
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8CB3
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![BU of 8cb3 by Molmil](/molmil-images/mine/8cb3) | SARS-CoV Macro domain complexed with 3-(N-morpholino)propanesulfonic acid | 分子名称: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, GLYCEROL, Papain-like protease nsp3 | 著者 | Morin, B, Ferron, F, Coutard, B, Canard, B, Marseilles Structural Genomics Program @ AFMB (MSGP) | 登録日 | 2023-01-25 | 公開日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.572 Å) | 主引用文献 | SARS-CoV Macro domain complexed with 3-(N-morpholino)propanesulfonic acid To Be Published
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3TNT
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4MDS
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![BU of 4mds by Molmil](/molmil-images/mine/4mds) | Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and non-covalent nanomolar inhibitors with an induced-fit binding | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide | 著者 | Mesecar, A.D, Grum-Tokars, V. | 登録日 | 2013-08-23 | 公開日 | 2013-10-02 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.598 Å) | 主引用文献 | Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: Identification of ML300 and noncovalent nanomolar inhibitors with an induced-fit binding. Bioorg.Med.Chem.Lett., 23, 2013
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7LMG
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![BU of 7lmg by Molmil](/molmil-images/mine/7lmg) | SARS-CoV-1 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide | 分子名称: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ... | 著者 | Arya, T, Goins, C.M, 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 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | 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, 2022
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4TWY
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![BU of 4twy by Molmil](/molmil-images/mine/4twy) | Structure of SARS-3CL protease complex with a phenylbenzoyl (S,R)-N-decalin type inhibitor | 分子名称: | (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal, 3C-like proteinase | 著者 | Akaji, K, Teruya, K, Shimamoto, Y, Sanjho, A, Yamashita, E, Nakagawa, A. | 登録日 | 2014-07-02 | 公開日 | 2015-02-18 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Fused-ring structure of decahydroisoquinolin as a novel scaffold for SARS 3CL protease inhibitors Bioorg.Med.Chem., 23, 2015
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2H2Z
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![BU of 2h2z by Molmil](/molmil-images/mine/2h2z) | Crystal structure of SARS-CoV main protease with authentic N and C-termini | 分子名称: | Replicase polyprotein 1ab | 著者 | Yang, H, Xue, X, Shen, W, Zhao, Q, Rao, Z. | 登録日 | 2006-05-20 | 公開日 | 2007-04-03 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Production of authentic SARS-CoV M(pro) with enhanced activity: application as a novel tag-cleavage endopeptidase for protein overproduction J.Mol.Biol., 366, 2007
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7FA1
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![BU of 7fa1 by Molmil](/molmil-images/mine/7fa1) | Crystal Structure of N-terminus of the non-structural protein 2 from SARS coronavirus | 分子名称: | Non-structural protein 2, ZINC ION | 著者 | Li, Y.Y, Ren, Z.L, Bao, Z.H, Ming, Z.H, Yan, L.M, Lou, Z.Y, Rao, Z.H. | 登録日 | 2021-07-05 | 公開日 | 2022-08-10 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | The Life of SARS-CoV-2 Inside Cells: Replication-Transcription Complex Assembly and Function. Annu.Rev.Biochem., 91, 2022
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5N19
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7RC1
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![BU of 7rc1 by Molmil](/molmil-images/mine/7rc1) | X-ray Structure of SARS-CoV main protease covalently modified by compound GRL-0686 | 分子名称: | 3C-like proteinase, 5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate, DIMETHYL SULFOXIDE | 著者 | Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2021-07-07 | 公開日 | 2021-09-29 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies. J.Med.Chem., 64, 2021
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5Y3E
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![BU of 5y3e by Molmil](/molmil-images/mine/5y3e) | |
8UFM
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![BU of 8ufm by Molmil](/molmil-images/mine/8ufm) | Crystal Structure of L516C/Y647C Mutant of SARS-Unique Domain (SUD) from SARS-CoV-2 | 分子名称: | ACETATE ION, FORMIC ACID, Papain-like protease nsp3, ... | 著者 | Minasov, G, Shuvalova, L, Brunzelle, J.S, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID), Center for Structural Biology of Infectious Diseases (CSBID) | 登録日 | 2023-10-04 | 公開日 | 2023-10-18 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Crystal Structure of L516C/Y647C Mutant of SARS-Unique Domain (SUD) from SARS-CoV-2 To Be Published
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5Y3Q
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6W2A
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![BU of 6w2a by Molmil](/molmil-images/mine/6w2a) | 1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j | 分子名称: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1a, [4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | 著者 | Kashipathy, M.M, Lovell, S, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | 登録日 | 2020-03-05 | 公開日 | 2020-08-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. Sci Transl Med, 12, 2020
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2ZU5
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![BU of 2zu5 by Molmil](/molmil-images/mine/2zu5) | complex structure of SARS-CoV 3CL protease with TG-0205486 | 分子名称: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R)-4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-leucinamide | 著者 | Hsu, M.F, Lee, C.C, Wang, A.H.-J. | 登録日 | 2008-10-12 | 公開日 | 2009-01-13 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Structural Basis of Inhibition Specificities of 3C and 3C-like Proteases by Zinc-coordinating and Peptidomimetic Compounds J.Biol.Chem., 284, 2009
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7LMJ
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![BU of 7lmj by Molmil](/molmil-images/mine/7lmj) | SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-(4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl)acetamide | 分子名称: | 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ... | 著者 | Arya, T, Goins, C.M, 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 | 実験手法 | X-RAY DIFFRACTION (1.686 Å) | 主引用文献 | 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, 2022
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3SZN
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5C5N
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![BU of 5c5n by Molmil](/molmil-images/mine/5c5n) | Structure of SARS-3CL protease complex with a phenyl-beta-alanyl (R,S)-N-decalin type inhibitor | 分子名称: | (2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal, 3C-like proteinase | 著者 | Akaji, K, Teruya, K, Shimamoto, Y, Sanjho, A, Yamashita, E, Nakagawa, A. | 登録日 | 2015-06-21 | 公開日 | 2016-06-22 | 最終更新日 | 2020-01-29 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Fused-ring structure of N-decalin as a novel scaffold for SARS 3CL protease inhibitors to be published
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