5IDK
 
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7ABU
 | | 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
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2Q8W
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8R0V
 | | SARS-CoV-2 Mpro (Omicron, P132H) in complex with alpha-ketoamide 13b-K at pH 6.5 | | 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: | Ibrahim, M, Sun, X, Hilgenfeld, R. | | Deposit date: | 2023-11-01 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | SARS-CoV-2 Omicron (P132H) complex with alpha-ketoamide 13b-K at pH 6.5
To Be Published
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8R19
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6YXJ
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7QUW
 | | CVB3-3Cpro in complex with inhibitor MG-78 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C | | Authors: | Zhang, L, Hilgenfeld, R. | | Deposit date: | 2022-01-19 | | Release date: | 2022-03-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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7QUB
 | | EV-A71-3Cpro in complex with inhibitor MG78 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C, SODIUM ION | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2022-01-17 | | Release date: | 2022-04-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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7QL8
 | | SARS-COV2 Main Protease in complex with inhibitor MG78 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2021-12-19 | | Release date: | 2022-04-27 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (1.807 Å) | | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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5LC0
 | | Crystal structure of Zika virus NS2B-NS3 protease in complex with a boronate inhibitor | | Descriptor: | N-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide, NS2B-NS3 protease,NS2B-NS3 protease | | Authors: | Lei, J, Hansen, G, Zhang, L.L, Hilgenfeld, R. | | Deposit date: | 2016-06-18 | | Release date: | 2016-07-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of Zika virus NS2B-NS3 protease in complex with a boronate inhibitor.
Science, 353, 2016
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4WUR
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7NEV
 | | Structure of the hemiacetal complex between the SARS-CoV-2 Main Protease and Leupeptin | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H.M, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashhour, 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, Xavier, P.L, Ullah, N, Andaleeb, H, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Zaitsev-Doyle, J.J, Rogers, C, Gieseler, H, Melo, D, Monteiro, D.C.F, 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, Schluenzen, F, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Sun, X, 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: | 2021-02-05 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7Z0P
 | | SARS-COV2 Main Protease in complex with inhibitor MG-131 | | Descriptor: | (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, SODIUM ION | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2022-02-23 | | Release date: | 2022-04-27 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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6FV1
 | | 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
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6FV2
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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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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: | 2024-10-30 | | 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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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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4D4Z
 | | STRUCTURE OF HUMAN DEOXYHYPUSINE HYDROXYLASE in complex with glycerol | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DEOXYHYPUSINE HYDROXYLASE, FE (III) ION, ... | | Authors: | Han, Z, Sakai, N, Hilgenfeld, R. | | Deposit date: | 2014-10-31 | | Release date: | 2015-04-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of the Peroxo-Diiron(III) Intermediate of Deoxyhypusine Hydroxylase, an Oxygenase Involved in Hypusination.
Structure, 23, 2015
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4D50
 | | Structure of human deoxyhypusine hydroxylase | | Descriptor: | DEOXYHYPUSINE HYDROXYLASE, FE (III) ION, GUANIDINE, ... | | Authors: | Han, Z, Sakai, N, Hilgenfeld, R. | | Deposit date: | 2014-10-31 | | Release date: | 2015-04-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of the Peroxo-Diiron(III) Intermediate of Deoxyhypusine Hydroxylase, an Oxygenase Involved in Hypusination.
Structure, 23, 2015
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1HA3
 | | ELONGATION FACTOR TU IN COMPLEX WITH aurodox | | Descriptor: | BETA-MERCAPTOETHANOL, ELONGATION FACTOR TU, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Vogeley, L, Palm, G.J, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2001-03-26 | | Release date: | 2001-05-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformational Change of Elongation Factor TU Induced by Antibiotic Binding: Crystal Structure of the Complex between EF-TU:Gdp and Aurodox
J.Biol.Chem., 276, 2001
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4YNN
 | | Structure of Legionella pneumophila DegQ (S190A variant) | | Descriptor: | Hepta-peptide, Hexa-peptide, Octapeptide, ... | | Authors: | Wrase, R, Hilgenfeld, R, Hansen, G. | | Deposit date: | 2015-03-10 | | Release date: | 2015-06-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structures of DegQ from Legionella pneumophila Define Distinct ON and OFF States.
J.Mol.Biol., 427, 2015
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7NBS
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