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PDB: 1748 件
6Z2E
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BU of 6z2e by Molmil
Crystal structure of SARS-CoV-2 Mpro in complex with the activity-based probe, biotin-PEG(4)-Abu-Tle-Leu-Gln-vinylsulfone
分子名称: (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide, 3C-like proteinase, CHLORIDE ION, ...
著者Zhang, L, Hilgenfeld, R.
登録日2020-05-15
公開日2020-06-17
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of SARS-CoV-2 Mpro in complex with the activity-based probe, biotin-PEG(4)-Abu-Tle-Leu-Gln-vinylsulfone
To Be Published
2OP9
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Substrate Specificity Profiling and Identification of a New Class of Inhibitor for the Major Protease of the SARS Coronavirus
分子名称: NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE, Replicase polyprotein 1ab (pp1ab, ORF1AB) 3C-like proteinase (3CL-PRO, ...
著者Craik, C.S, Goetz, D.H.
登録日2007-01-27
公開日2007-07-17
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Substrate Specificity Profiling and Identification of a New Class of Inhibitor for the Major Protease of the SARS Coronavirus.
Biochemistry, 46, 2007
2DUC
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BU of 2duc by Molmil
Crystal structure of SARS coronavirus main proteinase(3CLPRO)
分子名称: Replicase polyprotein 1ab
著者Wang, H, Kim, Y.T, Muramatsu, T, Takemoto, C, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
登録日2006-07-21
公開日2007-07-24
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献SARS-CoV 3CL protease cleaves its C-terminal autoprocessing site by novel subsite cooperativity
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
6L70
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BU of 6l70 by Molmil
Complex structure of PEDV 3CLpro with GC376
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, PEDV main protease
著者Ye, G, Peng, G.Q.
登録日2019-10-30
公開日2020-04-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Structural Basis for Inhibiting Porcine Epidemic Diarrhea Virus Replication with the 3C-Like Protease Inhibitor GC376.
Viruses, 12, 2020
6JIJ
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The Crystal Structure of Main Protease from Mouse Hepatitis Virus A59 in Complex with an inhibitor
分子名称: 02J-ALA-VAL-LEU-PJE-010, Replicative polyprotein 1ab
著者Cui, W, Cui, S.S.
登録日2019-02-21
公開日2019-04-24
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献The crystal structure of main protease from mouse hepatitis virus A59 in complex with an inhibitor.
Biochem. Biophys. Res. Commun., 511, 2019
4MDS
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BU of 4mds by Molmil
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
5ZQG
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BU of 5zqg by Molmil
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
3SND
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BU of 3snd by Molmil
Crystal structure of SARS coronavirus main protease complexed with Ac-ESTLQ-H (cocrystallization)
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, 3C-like proteinase, Peptide aldehyde inhibitor Ac-ESTLQ-H
著者Zhu, L, Hilgenfeld, R.
登録日2011-06-29
公開日2011-09-07
最終更新日2012-12-12
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Peptide aldehyde inhibitors challenge the substrate specificity of the SARS-coronavirus main protease.
Antiviral Res., 92, 2011
8Q71
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Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67
分子名称: (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5
著者Strater, N, Muller, C.E, Sylvester, K, Weisse, R.H, Useini, A, Gao, S, Song, L, Liu, Z, Zhan, P.
登録日2023-08-15
公開日2023-12-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.322 Å)
主引用文献Design, Synthesis, and Biological Evaluation of Trisubstituted Piperazine Derivatives as Noncovalent Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors with Improved Antiviral Activity and Favorable Druggability.
J.Med.Chem., 66, 2023
2K7X
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BU of 2k7x by Molmil
solution structure of C-terminal domain of SARS-CoV main protease
分子名称: SARS-CoV main protease
著者Xia, B, Zhong, N.
登録日2008-08-28
公開日2009-05-12
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献C-terminal domain of SARS-CoV main protease can form a 3D domain-swapped dimer.
Protein Sci., 18, 2009
5C3N
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BU of 5c3n by Molmil
Crystal structure of MERS coronavirus main protease in spacegroup C2221
分子名称: ORF1a protein
著者Chou, C.Y, Cheng, S.C.
登録日2015-06-17
公開日2015-12-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Critical Assessment of the Important Residues Involved in the Dimerization and Catalysis of MERS Coronavirus Main Protease.
Plos One, 10, 2015
3AW0
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BU of 3aw0 by Molmil
Structure of SARS 3CL protease with peptidic aldehyde inhibitor
分子名称: 3C-Like Proteinase, peptide ACE-SER-ALA-VAL-LEU-HIS-H
著者Akaji, K, Konno, H, Mitsui, H, Teruya, K, Hattori, Y, Ozaki, T, Kusunoki, M, Sanjho, A.
登録日2011-03-09
公開日2011-12-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors.
J.Med.Chem., 54, 2011
1P9U
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BU of 1p9u by Molmil
Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, PHQ-VNSTLQ-CHLOROMETHYLKETONE INHIBITOR, SULFATE ION, ...
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2024-10-30
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs
Science, 300, 2003
8QDC
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BU of 8qdc by Molmil
Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3642 (compound 1 in publication)
分子名称: (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate, 3C-like proteinase nsp5, CHLORIDE ION, ...
著者Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M.
登録日2023-08-28
公開日2024-07-03
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Development of an active-site titrant for SARS-CoV-2 main protease as an indispensable tool for evaluating enzyme kinetics.
Acta Pharm Sin B, 14, 2024
2LIZ
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BU of 2liz by Molmil
NMR solution structure of C-terminal domain of SARS-CoV main protease in 2.5M urea
分子名称: 3C-like proteinase
著者Xia, B, Kang, X.
登録日2011-09-02
公開日2012-09-05
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献NMR solution structure of C-terminal domain of SARS-CoV main protease in 2.5M urea
To be Published
3AW1
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BU of 3aw1 by Molmil
Structure of SARS 3CL protease auto-proteolysis resistant mutant in the absent of inhibitor
分子名称: 3C-Like Proteinase
著者Akaji, K, Konno, H, Mitsui, H, Teruya, K, Hattori, Y, Ozaki, T, Kusunoki, M, Sanjho, A.
登録日2011-03-09
公開日2011-12-14
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors.
J.Med.Chem., 54, 2011
4F49
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BU of 4f49 by Molmil
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2024-10-30
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
6FV1
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BU of 6fv1 by Molmil
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2024-11-06
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
6FV2
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BU of 6fv2 by Molmil
Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (cinnamoyl-phenylalanine-GlnLactam-CO-CO-NH-benzyl)
分子名称: (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide, 3C-like proteinase, GLYCEROL
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 (2.95 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
5EU8
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BU of 5eu8 by Molmil
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
1LVO
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BU of 1lvo by Molmil
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
1Q2W
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BU of 1q2w by Molmil
X-Ray Crystal Structure of the SARS Coronavirus Main Protease
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 3C-like protease
著者Bonanno, J.B, Fowler, R, Gupta, S, Hendle, J, Lorimer, D, Romero, R, Sauder, J.M, Wei, C.L, Liu, E.T, Burley, S.K, Harris, T.
登録日2003-07-26
公開日2003-07-29
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Company Says It Mapped Part of SARS Virus
New York Times, 30 July, 2003
1P9S
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BU of 1p9s by Molmil
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2024-10-30
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
4HI3
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Crystal structure of dimeric R298A mutant of SARS coronavirus main protease
分子名称: 3C-like proteinase
著者Wu, C.-G, Chou, C.-Y.
登録日2012-10-11
公開日2013-05-01
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Mechanism for controlling the monomer-dimer conversion of SARS coronavirus main protease.
Acta Crystallogr.,Sect.D, 69, 2013
5GWZ
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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2024-10-23
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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