7NBR
 
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6Y2G
 | | Crystal structure (orthorhombic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b) | | Descriptor: | 3C-like proteinase nsp5, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | Authors: | Zhang, L, Lin, D, Sun, X, Hilgenfeld, R. | | Deposit date: | 2020-02-15 | | Release date: | 2020-03-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors.
Science, 368, 2020
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6YNQ
 | | Structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone. | | Descriptor: | (2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Guenther, S, Reinke, P, 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, Dunkel, I, Lane, T.J, 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: | 2020-04-14 | | Release date: | 2020-04-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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6YVF
 | | Structure of SARS-CoV-2 Main Protease bound to AZD6482. | | Descriptor: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, 3C-like proteinase, CALCIUM ION, ... | | Authors: | Guenther, S, Reinke, P, 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, Dunkel, I, Lane, T.J, 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: | 2020-04-28 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | 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
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1P9U
 | | Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, PHQ-VNSTLQ-CHLOROMETHYLKETONE INHIBITOR, SULFATE ION, ... | | Authors: | Anand, K, Ziebuhr, J, Wadhwani, P, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2003-05-12 | | Release date: | 2003-05-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs
Science, 300, 2003
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4YO1
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4P16
 | | Crystal structure of the papain-like protease of Middle-East Respiratory Syndrome coronavirus | | Descriptor: | ORF1a, ZINC ION | | Authors: | Lei, J, Mesters, J.R, Ma, Q, Hilgenfeld, R. | | Deposit date: | 2014-02-25 | | Release date: | 2014-05-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of the papain-like protease of MERS coronavirus reveals unusual, potentially druggable active-site features.
Antiviral Res., 109C, 2014
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1EXM
 | | CRYSTAL STRUCTURE OF THERMUS THERMOPHILUS ELONGATION FACTOR TU (EF-TU) IN COMPLEX WITH THE GTP ANALOGUE GPPNHP. | | Descriptor: | ELONGATION FACTOR TU (EF-TU), MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Hogg, T, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2000-05-03 | | Release date: | 2000-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Insights into the GTPase Mechanism of EF-Tu from Structural Studies
The Ribosome: Structure, Function, Antibiotics, and Cellular Interactions, 28, 2000
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1LK9
 | | The Three-dimensional Structure of Alliinase from Garlic | | Descriptor: | 2-AMINO-ACRYLIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Kuettner, E.B, Hilgenfeld, R, Weiss, M.S. | | Deposit date: | 2002-04-24 | | Release date: | 2002-12-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | The active principle of garlic at atomic resolution
J.Biol.Chem., 277, 2002
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5HIH
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5HOL
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4K3A
 | | The structure of a glycoside hydrolase family 81 endo-[beta]-1,3-glucanase | | Descriptor: | SULFATE ION, glycoside hydrolase family 81 endo-beta-1,3-glucanase | | Authors: | Jiang, Z.Q, Zhou, P, Chen, Z.Z, Yan, Q.J, Yang, S.Q, Hilgenfeld, R. | | Deposit date: | 2013-04-10 | | Release date: | 2013-10-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The structure of a glycoside hydrolase family 81
endo-[beta]-1,3-glucanase
Acta Crystallogr.,Sect.D, 69, 2013
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4K35
 | | The structure of a glycoside hydrolase family 81 endo-[beta]-1,3-glucanase | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, glycoside hydrolase family 81 endo-beta-1,3-glucanase | | Authors: | Jiang, Z.Q, Zhou, P, Chen, Z.Z, Yan, Q.J, Yang, S.Q, Hilgenfeld, R. | | Deposit date: | 2013-04-10 | | Release date: | 2013-10-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | The structure of a glycoside hydrolase family 81
endo-[beta]-1,3-glucanase
Acta Crystallogr.,Sect.D, 69, 2013
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4QL6
 | | Structure of C. trachomatis CT441 | | Descriptor: | Carboxy-terminal processing protease | | Authors: | Kohlmann, F, Hilgenfeld, R, Hansen, G. | | Deposit date: | 2014-06-10 | | Release date: | 2014-11-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Structural basis of the proteolytic and chaperone activity of Chlamydia trachomatis CT441
J.Bacteriol., 197, 2015
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2JBK
 | | membrane-bound glutamate carboxypeptidase II (GCPII) in complex with quisqualic acid (quisqualate, alpha-amino-3,5-dioxo-1,2,4- oxadiazolidine-2-propanoic acid) | | Descriptor: | (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PROPIONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Mesters, J.R, Henning, K, Hilgenfeld, R. | | Deposit date: | 2006-12-07 | | Release date: | 2006-12-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Human Glutamate Carboxypeptidase II Inhibition: Structures of Gcpii in Complex with Two Potent Inhibitors, Quisqualate and 2-Pmpa.
Acta Crystallogr.,Sect.D, 63, 2007
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2JBJ
 | | membrane-bound glutamate carboxypeptidase II (GCPII) in complex with 2-PMPA (2-phosphonoMethyl-pentanedioic acid) | | Descriptor: | (2S)-2-(PHOSPHONOMETHYL)PENTANEDIOIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Mesters, J.R, Henning, K, Hilgenfeld, R. | | Deposit date: | 2006-12-07 | | Release date: | 2006-12-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Human Glutamate Carboxypeptidase II Inhibition: Structures of Gcpii in Complex with Two Potent Inhibitors, Quisqualate and 2-Pmpa.
Acta Crystallogr.,Sect.D, 63, 2007
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2XCU
 | | Membrane-embedded monofunctional glycosyltransferase WaaA of Aquifex aeolicus, complex with CMP | | Descriptor: | 3-DEOXY-D-MANNO-2-OCTULOSONIC ACID TRANSFERASE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Schmidt, H, Hansen, G, Hilgenfeld, R, Mamat, U, Mesters, J.R. | | Deposit date: | 2010-04-26 | | Release date: | 2011-05-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Structural and Mechanistic Analysis of the Membrane-Embedded Glycosyltransferase Waaa Required for Lipopolysaccharide Synthesis.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3ZVE
 | | 3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 84 | | Descriptor: | 3C PROTEASE, O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide | | Authors: | Tan, J, Perbandt, M, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2011-07-24 | | Release date: | 2012-08-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 3C Protease of Enterovirus 68: Structure-Based Design of Michael Acceptor Inhibitors and Their Broad-Spectrum Antiviral Effects Against Picornaviruses.
J.Virol., 87, 2013
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3ZVB
 | | 3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 81 | | Descriptor: | 3C PROTEASE, ETHYL (4R)-4-{[N-(TERT-BUTOXYCARBONYL)-L-PHENYLALANYL]AMINO}-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE | | Authors: | Tan, J, Perbandt, M, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2011-07-24 | | Release date: | 2012-08-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | 3C Protease of Enterovirus 68: Structure-Based Design of Michael Acceptor Inhibitors and Their Broad-Spectrum Antiviral Effects Against Picornaviruses.
J.Virol., 87, 2013
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3ZYD
 | | Crystal structure of 3C protease of coxsackievirus B3 | | Descriptor: | 3C PROTEINASE, GLYCEROL | | Authors: | Tan, J, Anand, K, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2011-08-22 | | Release date: | 2012-08-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Peptidic Ab-Nonsaturated Ethyl Esters as Inhibitors of the 3C Protease of Coxsackie Virus B3: Crystal Structures, Antiviral Activities, and Resistance Mutations
To be Published
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3ZV8
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3ZVF
 | | 3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 85 | | Descriptor: | 3C PROTEASE, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide | | Authors: | Tan, J, Perbandt, M, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2011-07-24 | | Release date: | 2012-08-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 3C Protease of Enterovirus 68: Structure-Based Design of Michael Acceptor Inhibitors and Their Broad-Spectrum Antiviral Effects Against Picornaviruses.
J.Virol., 87, 2013
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3ZV9
 | | 3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 74 | | Descriptor: | 3C PROTEASE, ETHYL (4R)-4-[(TERT-BUTOXYCARBONYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE | | Authors: | Tan, J, Perbandt, M, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2011-07-24 | | Release date: | 2012-08-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 3C Protease of Enterovirus 68: Structure-Based Design of Michael Acceptor Inhibitors and Their Broad-Spectrum Antiviral Effects Against Picornaviruses.
J.Virol., 87, 2013
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3ZVA
 | | 3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 75 | | Descriptor: | 3C PROTEASE, ETHYL (4R)-4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE | | Authors: | Tan, J, Perbandt, M, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2011-07-24 | | Release date: | 2012-08-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 3C Protease of Enterovirus 68: Structure-Based Design of Michael Acceptor Inhibitors and Their Broad-Spectrum Antiviral Effects Against Picornaviruses.
J.Virol., 87, 2013
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3ZVC
 | | 3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 82 | | Descriptor: | 3C PROTEASE, ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE | | Authors: | Tan, J, Perbandt, M, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2011-07-24 | | Release date: | 2012-08-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 3C Protease of Enterovirus 68: Structure-Based Design of Michael Acceptor Inhibitors and Their Broad-Spectrum Antiviral Effects Against Picornaviruses.
J.Virol., 87, 2013
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