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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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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7NBS
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7NBR
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8A4T
| crystal structures of diastereomer (S,S,S)-13b (13b-K) in complex with the SARS-CoV-2 Mpro | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, ~{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: | Ibrahim, M, Hilgenfeld, R, Zhang, L. | Deposit date: | 2022-06-13 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease. J.Med.Chem., 65, 2022
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8A4Q
| crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro. | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Ibrahim, M, Hilgenfeld, R, Zhang, L. | Deposit date: | 2022-06-13 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease. J.Med.Chem., 65, 2022
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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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8AIQ
| Mpro of SARS COV-2 in complex with the MG-87 inhibitor | Descriptor: | CHLORIDE ION, Replicase polyprotein 1ab, ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2022-07-27 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Main Protease SARS-COV-2 in complex with the inhibitor MG-87 To Be Published
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8AIU
| Mpro of SARS COV-2 in complex with the MG-97 inhibitor | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2022-07-27 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | Main Protease SARS-COV-2 in complex with the inhibitor MG-97 To Be Published
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8AIV
| Mpro of SARS COV-2 in complex with the MG-100 inhibitor | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2022-07-27 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Main Protease SARS-COV-2 in complex with the inhibitor MG-100 To Be Published
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8AIZ
| Mpro of SARS-CoV-2 in complex with the RK-68 inhibitor | Descriptor: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide, CHLORIDE ION, Replicase polyprotein 1ab | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2022-07-27 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.992 Å) | Cite: | Main Protease SARS-CoV-2 in complex with the inhibitor RK-68 To Be Published
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8AJ0
| Mpro of SARS COV-2 in complex with the RK-90 inhibitor | Descriptor: | (2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2022-07-27 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.519 Å) | Cite: | Main Protease SARS-COV-2 in complex with the inhibitor RK-90 To Be Published
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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: | 2023-09-27 | 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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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: | 2023-12-13 | 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: | 2020-07-29 | 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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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 | 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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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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2XCI
| Membrane-embedded monofunctional glycosyltransferase WaaA of Aquifex aeolicus, substrate-free form | 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: | 2019-05-15 | Method: | X-RAY DIFFRACTION (2 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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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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1JFX
| Crystal structure of the bacterial lysozyme from Streptomyces coelicolor at 1.65 A resolution | Descriptor: | 1,4-beta-N-Acetylmuramidase M1, CHLORIDE ION | Authors: | Rau, A, Hogg, T, Marquardt, R, Hilgenfeld, R. | Deposit date: | 2001-06-22 | Release date: | 2001-09-05 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | A new lysozyme fold. Crystal structure of the muramidase from Streptomyces coelicolor at 1.65 A resolution. J.Biol.Chem., 276, 2001
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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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1VIJ
| HIV-1 PROTEASE COMPLEXED WITH THE INHIBITOR HOE/BAY 793 HEXAGONAL FORM | Descriptor: | HIV-1 PROTEASE, N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMINO]-BUTYRYLAMINO}-5-PHENYL-PENTYL)-3-METHYL-2-[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMINO]-BUTYRAMIDE | Authors: | Lange-Savage, G, Berchtold, H, Liesum, A, Hilgenfeld, R. | Deposit date: | 1997-05-07 | Release date: | 1999-01-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of HOE/BAY 793 complexed to human immunodeficiency virus (HIV-1) protease in two different crystal forms--structure/function relationship and influence of crystal packing. Eur.J.Biochem., 248, 1997
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1VIK
| HIV-1 PROTEASE COMPLEXED WITH THE INHIBITOR HOE/BAY 793 ORTHORHOMBIC FORM | Descriptor: | HIV-1 PROTEASE, N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMINO]-BUTYRYLAMINO}-5-PHENYL-PENTYL)-3-METHYL-2-[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMINO]-BUTYRAMIDE | Authors: | Lange-Savage, G, Berchtold, H, Liesum, A, Hilgenfeld, R. | Deposit date: | 1997-05-07 | Release date: | 1998-12-09 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of HOE/BAY 793 complexed to human immunodeficiency virus (HIV-1) protease in two different crystal forms--structure/function relationship and influence of crystal packing. Eur.J.Biochem., 248, 1997
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