1P9S
 
 | | Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, Replicase polyprotein 1ab | | Authors: | Anand, K, Ziebuhr, J, Wadhwani, P, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2003-05-12 | | Release date: | 2003-05-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs
Science, 300, 2003
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1IZH
 | | Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants | | Descriptor: | proteinase, {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER | | Authors: | Weber, J, Mesters, J.R, Lepsik, M, Prejdova, J, Svec, M, Sponarova, J, Mlcochova, P, Skalicka, K, Strisovsky, K, Uhlikova, T, Soucek, M, Machala, L, Stankova, M, Vondrasek, J, Klimkait, T, Kraeusslich, H.-G, Hilgenfeld, R, Konvalinka, J. | | Deposit date: | 2002-10-02 | | Release date: | 2002-12-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains
J.MOL.BIOL., 324, 2002
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1IZI
 | | Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants | | Descriptor: | CHLORIDE ION, proteinase, {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER | | Authors: | Weber, J, Mesters, J.R, Lepsik, M, Prejdova, J, Svec, M, Sponarova, J, Mlcochova, P, Skalicka, K, Strisovsky, K, Uhlikova, T, Soucek, M, Machala, L, Stankova, M, Vondrasek, J, Klimkait, T, Kraeusslich, H.-G, Hilgenfeld, R, Konvalinka, J. | | Deposit date: | 2002-10-02 | | Release date: | 2002-12-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains
J.MOL.BIOL., 324, 2002
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1LVO
 | | 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
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2R97
 | | Crystal structure of E. coli WrbA in complex with FMN | | Descriptor: | FLAVIN MONONUCLEOTIDE, Flavoprotein WrbA | | Authors: | Kuta Smatanova, I, Wolfova, J, Brynda, J, Mesters, J.R, Grandori, R, Carey, J. | | Deposit date: | 2007-09-12 | | Release date: | 2008-09-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural organization of WrbA in apo- and holoprotein crystals.
Biochim.Biophys.Acta, 1794, 2009
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2Y6P
 | | Evidence for a Two-Metal-Ion-Mechanism in the Kdo- Cytidylyltransferase KdsB | | Descriptor: | 3-DEOXY-MANNO-OCTULOSONATE CYTIDYLYLTRANSFERASE, BETA-MERCAPTOETHANOL, CYTIDINE-5'-TRIPHOSPHATE, ... | | Authors: | Schmidt, H, Mesters, J.R, Mamat, U, Hilgenfeld, R. | | Deposit date: | 2011-01-25 | | Release date: | 2011-08-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Evidence for a Two-Metal-Ion Mechanism in the Cytidyltransferase Kdsb, an Enzyme Involved in Lipopolysaccharide Biosynthesis.
Plos One, 6, 2011
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3RK6
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2CIJ
 | | membrane-bound glutamate carboxypeptidase II (GCPII) with bound methionine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Barinka, C, Plechanovova, A, Rulisek, L, Mlcochova, P, Majer, P, Slusher, B.S, Hilgenfeld, R, Mesters, J.R, Konvalinka, J. | | Deposit date: | 2006-03-21 | | Release date: | 2007-03-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Glutamate Carboxypeptidase II
Handbook of Metalloproteins, 4, 2011
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2RG1
 | | Crystal structure of E. coli WrbA apoprotein | | Descriptor: | CHLORIDE ION, Flavoprotein WrbA | | Authors: | Kuta Smatanova, I, Wolfova, J, Brynda, J, Lapkouski, M, Mesters, J.R, Grandori, R, Carey, J. | | Deposit date: | 2007-10-02 | | Release date: | 2008-10-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural organization of WrbA in apo- and holoprotein crystals.
Biochim.Biophys.Acta, 1794, 2009
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2J98
 | | Human coronavirus 229E non structural protein 9 cys69ala mutant (Nsp9) | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, REPLICASE POLYPROTEIN 1AB | | Authors: | Ponnusamy, R, Mesters, J.R, Moll, R, Hilgenfeld, R. | | Deposit date: | 2006-11-03 | | Release date: | 2007-11-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Variable Oligomerization Modes in Coronavirus Non-Structural Protein 9.
J.Mol.Biol., 383, 2008
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2J97
 | | Human coronavirus 229E non structural protein 9 (Nsp9) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, REPLICASE POLYPROTEIN 1AB, SULFATE ION | | Authors: | Ponnusamy, R, Mesters, J.R, Moll, R, Hilgenfeld, R. | | Deposit date: | 2006-11-03 | | Release date: | 2007-11-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Variable Oligomerization Modes in Coronavirus Non-Structural Protein 9.
J.Mol.Biol., 383, 2008
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2BX3
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2BX4
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3SK0
 | | structure of Rhodococcus rhodochrous haloalkane dehalogenase DhaA mutant DhaA12 | | Descriptor: | CHLORIDE ION, Haloalkane dehalogenase | | Authors: | Lahoda, M, Stsiapanava, A, Mesters, J, Koudelakova, T, Damborsky, J, Kuta-Smatanova, I. | | Deposit date: | 2011-06-22 | | Release date: | 2012-06-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Dynamics and hydration explain failed functional transformation in dehalogenase design.
Nat.Chem.Biol., 10, 2014
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2D6B
 | | Novel Bromate Species trapped within a Protein Crystal | | Descriptor: | BROMIC ACID, CHLORIDE ION, SODIUM ION, ... | | Authors: | Ondracek, J, Mesters, J.R. | | Deposit date: | 2005-11-10 | | Release date: | 2005-11-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | An ensemble of crystallographic models enables the description of novel bromate-oxoanion species trapped within a protein crystal
Acta Crystallogr.,Sect.D, 62, 2006
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2W2G
 | | Human SARS coronavirus unique domain | | Descriptor: | NON-STRUCTURAL PROTEIN 3, SULFATE ION | | Authors: | Tan, J, Vonrhein, C, Smart, O.S, Bricogne, G, Bollati, M, Kusov, Y, Hansen, G, Mesters, J.R, Schmidt, C.L, Hilgenfeld, R. | | Deposit date: | 2008-10-30 | | Release date: | 2009-05-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | The Sars-Unique Domain (Sud) of Sars Coronavirus Contains Two Macrodomains that Bind G-Quadruplexes.
Plos Pathog., 5, 2009
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2WCT
 | | human SARS coronavirus unique domain (triclinic form) | | Descriptor: | NON-STRUCTURAL PROTEIN 3 | | Authors: | Tan, J, Vonrhein, C, Smart, O.S, Bricogne, G, Bollati, M, Hansen, G, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2009-03-16 | | Release date: | 2009-05-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | The Sars-Unique Domain (Sud) of Sars Coronavirus Contains Two Macrodomains that Bind G-Quadruplexes.
Plos Pathog., 5, 2009
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2V6N
 | | Crystal structures of the SARS-coronavirus main proteinase inactivated by benzotriazole compounds | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(DIMETHYLAMINO)BENZOIC ACID, REPLICASE POLYPROTEIN 1AB, ... | | Authors: | Verschueren, K.H.G, Pumpor, K, Anemueller, S, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2007-07-19 | | Release date: | 2008-07-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | A Structural View of the Inactivation of the Sars Coronavirus Main Proteinase by Benzotriazole Esters.
Chem.Biol., 15, 2008
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2VJ1
 | | A Structural View of the Inactivation of the SARS-Coronavirus Main Proteinase by Benzotriazole Esters | | Descriptor: | 4-(DIMETHYLAMINO)BENZOIC ACID, BENZOIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Verschueren, K.H.G, Pumpor, K, Anemueller, S, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2007-12-06 | | Release date: | 2008-07-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A Structural View of the Inactivation of the Sars Coronavirus Main Proteinase by Benzotriazole Esters.
Chem.Biol., 15, 2008
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2VB0
 | | Crystal structure of coxsackievirus B3 proteinase 3C | | Descriptor: | CHLORIDE ION, POLYPROTEIN 3BCD | | Authors: | Anand, K, Mesters, J.R, Goerlach, R, Zell, R, Hilgenfeld, R. | | Deposit date: | 2007-09-05 | | Release date: | 2008-10-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of Coxsackie Virus B3 Proteinase 3C
To be Published
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2VRI
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6S06
 | | Crystal structure of haloalkane dehalogenase LinB D147C+L177C mutant (LinB73) from Sphingobium japonicum UT26 | | Descriptor: | CHLORIDE ION, Haloalkane dehalogenase, MAGNESIUM ION | | Authors: | Iermak, I, Mesters, J.R, Degtjarik, O, Chaloupkova, R, Kuta Smatanova, I. | | Deposit date: | 2019-06-14 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Description of Transport Tunnel in Haloalkane Dehalogenase Variant LinB D147C+L177C from Sphingobium japonicum
Catalysts, 2021
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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: | 2023-12-20 | | 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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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: | 2023-12-20 | | 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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3ZVD
 | | 3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 83 | | Descriptor: | 3C PROTEASE, ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-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: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 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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