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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4F49
 | | 2.25A resolution structure of Transmissible Gastroenteritis Virus Protease containing a covalently bound Dipeptidyl Inhibitor | | 分子名称: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | | 著者 | Lovell, S, Battaile, K.P, Kim, Y, Tiew, K.-C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O. | | 登録日 | 2012-05-10 | | 公開日 | 2012-09-05 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.
J.Virol., 86, 2012
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5N19
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6FV1
 | | Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)-2-cinnamamido-4-methylpentanamide (cinnamoyl-leucine-GlnLactam-CO-CO-NH-benzyl) | | 分子名称: | (2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | 著者 | Zhang, L, Hilgenfeld, R. | | 登録日 | 2018-02-28 | | 公開日 | 2019-03-20 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication Structure-based design, synthesis, and activity assessment.
J.Med.Chem., 2020
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6FV2
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4HI3
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1LVO
 | | Structure of coronavirus main proteinase reveals combination of a chymotrypsin fold with an extra alpha-helical domain | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,4-DIETHYLENE DIOXIDE, Replicase, ... | | 著者 | Anand, K, Palm, G.J, Mesters, J.R, Siddell, S.G, Ziebuhr, J, Hilgenfeld, R. | | 登録日 | 2002-05-29 | | 公開日 | 2002-07-17 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Structure of coronavirus main proteinase reveals combination of a chymotrypsin fold with an extra alpha-helical domain.
EMBO J., 21, 2002
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6JIJ
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4RSP
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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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1P9S
 | | Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs | | 分子名称: | 1,4-DIETHYLENE DIOXIDE, Replicase polyprotein 1ab | | 著者 | Anand, K, Ziebuhr, J, Wadhwani, P, Mesters, J.R, Hilgenfeld, R. | | 登録日 | 2003-05-12 | | 公開日 | 2003-05-20 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | | 主引用文献 | Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs
Science, 300, 2003
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4TWW
 | | Structure of SARS-3CL protease complex with a Bromobenzoyl (S,R)-N-decalin type inhibitor | | 分子名称: | (2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)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 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.42 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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2HOB
 | | Crystal structure of SARS-CoV main protease with authentic N and C-termini in complex with a Michael acceptor N3 | | 分子名称: | N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE, Replicase polyprotein 1ab | | 著者 | Xue, X, Yang, H, Shen, W, Zhao, Q, Li, J, Rao, Z. | | 登録日 | 2006-07-14 | | 公開日 | 2007-04-03 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.95 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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2K7X
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2LIZ
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5WKJ
 | | 2.05 A resolution structure of MERS 3CL protease in complex with inhibitor GC376 | | 分子名称: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, CALCIUM ION, ... | | 著者 | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | | 登録日 | 2017-07-25 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
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5WKK
 | | 1.55 A resolution structure of MERS 3CL protease in complex with inhibitor GC813 | | 分子名称: | (1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, MAGNESIUM ION, ... | | 著者 | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | | 登録日 | 2017-07-25 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
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5WKM
 | | 2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21 | | 分子名称: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | | 著者 | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | | 登録日 | 2017-07-25 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
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5EU8
 | | Structure of FIPV main protease in complex with dual inhibitors | | 分子名称: | 1,2-ETHANEDIOL, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE, ZINC ION, ... | | 著者 | Wang, F, Chen, C, Liu, X, Yang, K, Xu, X, Yang, H. | | 登録日 | 2015-11-18 | | 公開日 | 2015-12-30 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.447 Å) | | 主引用文献 | Crystal Structure of Feline Infectious Peritonitis Virus Main Protease in Complex with Synergetic Dual Inhibitors
J.Virol., 90, 2015
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3IWM
 | | The octameric SARS-CoV main protease | | 分子名称: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | | 著者 | Zhong, N, Zhang, S, Xue, F, Lou, Z, Rao, Z, Xia, B. | | 登録日 | 2009-09-02 | | 公開日 | 2010-07-21 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Three-dimensional domain swapping as a mechanism to lock the active conformation in a super-active octamer of SARS-CoV main protease
Protein Cell, 1, 2010
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5GWY
 | | Structure of Main Protease from Human Coronavirus NL63: Insights for Wide Spectrum Anti-Coronavirus Drug Design | | 分子名称: | N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE, main protease | | 著者 | Wang, F, Chen, C, Tan, W, Yang, K, Yang, H. | | 登録日 | 2016-09-14 | | 公開日 | 2017-09-20 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.852 Å) | | 主引用文献 | Structure of Main Protease from Human Coronavirus NL63: Insights for Wide Spectrum Anti-Coronavirus Drug Design.
Sci Rep, 6, 2016
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5GWZ
 | | The structure of Porcine epidemic diarrhea virus main protease in complex with an inhibitor | | 分子名称: | N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE, PEDV main protease | | 著者 | Wang, F, Chen, C, Yang, K, Liu, X, Liu, H, Xu, Y, Chen, X, Liu, X, Cai, Y, Yang, H. | | 登録日 | 2016-09-14 | | 公開日 | 2017-03-29 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.444 Å) | | 主引用文献 | Michael Acceptor-Based Peptidomimetic Inhibitor of Main Protease from Porcine Epidemic Diarrhea Virus
J. Med. Chem., 60, 2017
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5ZQG
 | | Complex structure of PEDV 3CLpro mutant (C144A) with NEMO-231 peptite substrate | | 分子名称: | Non-structural protein, PEPTIDE LEU-ALA-GLN-LEU-GLN-VAL-ALA | | 著者 | Gang, Y, Chen, J.Y, Dang, W, Xiao, S.B, Peng, G.Q. | | 登録日 | 2018-04-18 | | 公開日 | 2019-05-22 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Complex structure of PEDV 3CLpro mutant (C144A) with NEMO peptite substrate
To Be Published
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5HYO
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3M3T
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