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PDB: 1688 results

2A5A
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Crystal structure of unbound SARS coronavirus main peptidase in the space group C2
Descriptor: 1,2-ETHANEDIOL, 3C-like peptidase, CHLORIDE ION
Authors:Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C, Eltis, L.D, James, M.N.
Deposit date:2005-06-30
Release date:2005-10-25
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Crystal Structures of the Main Peptidase from the SARS Coronavirus Inhibited by a Substrate-like Aza-peptide Epoxide
J.Mol.Biol., 353, 2005
6JIJ
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The Crystal Structure of Main Protease from Mouse Hepatitis Virus A59 in Complex with an inhibitor
Descriptor: 02J-ALA-VAL-LEU-PJE-010, Replicative polyprotein 1ab
Authors:Cui, W, Cui, S.S.
Deposit date:2019-02-21
Release date:2019-04-24
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:The crystal structure of main protease from mouse hepatitis virus A59 in complex with an inhibitor.
Biochem. Biophys. Res. Commun., 511, 2019
5ZQG
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Complex structure of PEDV 3CLpro mutant (C144A) with NEMO-231 peptite substrate
Descriptor: Non-structural protein, PEPTIDE LEU-ALA-GLN-LEU-GLN-VAL-ALA
Authors:Gang, Y, Chen, J.Y, Dang, W, Xiao, S.B, Peng, G.Q.
Deposit date:2018-04-18
Release date:2019-05-22
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Complex structure of PEDV 3CLpro mutant (C144A) with NEMO peptite substrate
To Be Published
5WKL
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1.85 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 17
Descriptor: (1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein
Authors:Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C.
Deposit date:2017-07-25
Release date:2018-04-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite: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
4MDS
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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
Descriptor: 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
Authors:Mesecar, A.D, Grum-Tokars, V.
Deposit date:2013-08-23
Release date:2013-10-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.598 Å)
Cite: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
1LVO
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Structure of coronavirus main proteinase reveals combination of a chymotrypsin fold with an extra alpha-helical domain
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, 1,4-DIETHYLENE DIOXIDE, Replicase, ...
Authors:Anand, K, Palm, G.J, Mesters, J.R, Siddell, S.G, Ziebuhr, J, Hilgenfeld, R.
Deposit date:2002-05-29
Release date:2002-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Structure of coronavirus main proteinase reveals combination of a chymotrypsin fold with an extra alpha-helical domain.
EMBO J., 21, 2002
6M2N
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SARS-CoV-2 3CL protease (3CL pro) in complex with a novel inhibitor
Descriptor: 3C-like proteinase, 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one
Authors:Su, H.X, Zhao, W.F, Li, M.J, Xie, H, Xu, Y.C.
Deposit date:2020-02-28
Release date:2020-04-15
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.198 Å)
Cite:Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients.
Acta Pharmacol.Sin., 41, 2020
3FZD
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Mutation of Asn28 disrupts the enzymatic activity and dimerization of SARS 3CLpro
Descriptor: 3C-like proteinase
Authors:Barrila, J, Gabelli, S, Bacha, U, Amzel, L.M, Freire, E.
Deposit date:2009-01-25
Release date:2010-05-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Mutation of Asn28 disrupts the dimerization and enzymatic activity of SARS 3CL(pro) .
Biochemistry, 49, 2010
6M2Q
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SARS-CoV-2 3CL protease (3CL pro) apo structure (space group C21)
Descriptor: 3C-like proteinase
Authors:Su, H.X, Zhao, W.F, Li, M.J, Xie, H, Xu, Y.C.
Deposit date:2020-02-28
Release date:2020-04-15
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients.
Acta Pharmacol.Sin., 41, 2020
2LIZ
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NMR solution structure of C-terminal domain of SARS-CoV main protease in 2.5M urea
Descriptor: 3C-like proteinase
Authors:Xia, B, Kang, X.
Deposit date:2011-09-02
Release date:2012-09-05
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:NMR solution structure of C-terminal domain of SARS-CoV main protease in 2.5M urea
To be Published
6ZRT
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Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir
Descriptor: (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, DIMETHYL SULFOXIDE, Main Protease
Authors:Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R.
Deposit date:2020-07-14
Release date:2020-08-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Rsc Med Chem, 12, 2020
7ABU
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Structure of SARS-CoV-2 Main Protease bound to RS102895
Descriptor: 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one, 3C-like proteinase, DIMETHYL SULFOXIDE, ...
Authors:Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
Deposit date:2020-09-08
Release date:2020-12-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
4F49
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2.25A resolution structure of Transmissible Gastroenteritis Virus Protease containing a covalently bound Dipeptidyl Inhibitor
Descriptor: (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
Authors:Lovell, S, Battaile, K.P, Kim, Y, Tiew, K.-C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O.
Deposit date:2012-05-10
Release date:2012-09-05
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.
J.Virol., 86, 2012
6FV1
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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)
Descriptor: (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, ...
Authors:Zhang, L, Hilgenfeld, R.
Deposit date:2018-02-28
Release date:2019-03-20
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite: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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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)
Descriptor: (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide, 3C-like proteinase, GLYCEROL
Authors:Zhang, L, Hilgenfeld, R.
Deposit date:2018-02-28
Release date:2019-03-20
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication Structure-based design, synthesis, and activity assessment.
J.Med.Chem., 2020
3IWM
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The octameric SARS-CoV main protease
Descriptor: 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
Authors:Zhong, N, Zhang, S, Xue, F, Lou, Z, Rao, Z, Xia, B.
Deposit date:2009-09-02
Release date:2010-07-21
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3.2 Å)
Cite: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
2OP9
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Substrate Specificity Profiling and Identification of a New Class of Inhibitor for the Major Protease of the SARS Coronavirus
Descriptor: NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE, Replicase polyprotein 1ab (pp1ab, ORF1AB) 3C-like proteinase (3CL-PRO, ...
Authors:Craik, C.S, Goetz, D.H.
Deposit date:2007-01-27
Release date:2007-07-17
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Substrate Specificity Profiling and Identification of a New Class of Inhibitor for the Major Protease of the SARS Coronavirus.
Biochemistry, 46, 2007
4HI3
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Crystal structure of dimeric R298A mutant of SARS coronavirus main protease
Descriptor: 3C-like proteinase
Authors:Wu, C.-G, Chou, C.-Y.
Deposit date:2012-10-11
Release date:2013-05-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Mechanism for controlling the monomer-dimer conversion of SARS coronavirus main protease.
Acta Crystallogr.,Sect.D, 69, 2013
5WKJ
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2.05 A resolution structure of MERS 3CL protease in complex with inhibitor GC376
Descriptor: (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, ...
Authors:Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C.
Deposit date:2017-07-25
Release date:2018-04-04
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.05 Å)
Cite: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
5WKK
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1.55 A resolution structure of MERS 3CL protease in complex with inhibitor GC813
Descriptor: (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, ...
Authors:Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C.
Deposit date:2017-07-25
Release date:2018-04-04
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite: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
5WKM
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2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21
Descriptor: (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
Authors:Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C.
Deposit date:2017-07-25
Release date:2018-04-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.25 Å)
Cite: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
5GWY
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Structure of Main Protease from Human Coronavirus NL63: Insights for Wide Spectrum Anti-Coronavirus Drug Design
Descriptor: 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
Authors:Wang, F, Chen, C, Tan, W, Yang, K, Yang, H.
Deposit date:2016-09-14
Release date:2017-09-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.852 Å)
Cite:Structure of Main Protease from Human Coronavirus NL63: Insights for Wide Spectrum Anti-Coronavirus Drug Design.
Sci Rep, 6, 2016
5GWZ
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The structure of Porcine epidemic diarrhea virus main protease in complex with an inhibitor
Descriptor: 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
Authors:Wang, F, Chen, C, Yang, K, Liu, X, Liu, H, Xu, Y, Chen, X, Liu, X, Cai, Y, Yang, H.
Deposit date:2016-09-14
Release date:2017-03-29
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.444 Å)
Cite:Michael Acceptor-Based Peptidomimetic Inhibitor of Main Protease from Porcine Epidemic Diarrhea Virus
J. Med. Chem., 60, 2017
4RSP
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BU of 4rsp by Molmil
X-ray structure of MERS-CoV nsp5 protease bound with a designed inhibitor
Descriptor: Orf1a protein, Peptide inhibitor
Authors:Tomar, S, Mesecar, A.D.
Deposit date:2014-11-10
Release date:2015-06-17
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Ligand-induced Dimerization of Middle East Respiratory Syndrome (MERS) Coronavirus nsp5 Protease (3CLpro): IMPLICATIONS FOR nsp5 REGULATION AND THE DEVELOPMENT OF ANTIVIRALS.
J.Biol.Chem., 290, 2015
5N19
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Structure of SARS coronavirus 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
Descriptor: (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide, DIMETHYL SULFOXIDE, SARS coronavirus main protease
Authors:Zhang, L, Ma, Q, Hilgenfeld, R.
Deposit date:2017-02-05
Release date:2018-02-28
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication
To Be Published

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