1EXM
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![BU of 1exm by Molmil](/molmil-images/mine/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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5IDK
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7NEV
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![BU of 7nev by Molmil](/molmil-images/mine/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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1VIJ
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![BU of 1vij by Molmil](/molmil-images/mine/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
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![BU of 1vik by Molmil](/molmil-images/mine/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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1HA3
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![BU of 1ha3 by Molmil](/molmil-images/mine/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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2GHU
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![BU of 2ghu by Molmil](/molmil-images/mine/2ghu) | Crystal structure of falcipain-2 from Plasmodium falciparum | Descriptor: | falcipain 2 | Authors: | Hogg, T, Nagarajan, K, Schmidt, C.L, Hilgenfeld, R. | Deposit date: | 2006-03-27 | Release date: | 2006-06-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural and Functional Characterization of Falcipain-2, a Hemoglobinase from the Malarial Parasite Plasmodium falciparum. J.Biol.Chem., 281, 2006
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5HIH
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2Q8W
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7NBS
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7NBR
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8C9O
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![BU of 8c9o by Molmil](/molmil-images/mine/8c9o) | Crystal structure of SARS-CoV-2 Mpro-S144A mutant in complex with 13b-K | 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, El Kilani, H, Hilgenfeld, R. | Deposit date: | 2023-01-23 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Crystal structure of SARS-CoV-2 Mpro_S144A mutant in complex with 13b-K To Be Published
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8C9L
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8R19
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![BU of 8r19 by Molmil](/molmil-images/mine/8r19) | |
8R0V
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![BU of 8r0v by Molmil](/molmil-images/mine/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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4QL6
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![BU of 4ql6 by Molmil](/molmil-images/mine/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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1F13
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![BU of 1f13 by Molmil](/molmil-images/mine/1f13) | |
5HOL
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![BU of 5hol by Molmil](/molmil-images/mine/5hol) | |
6YNQ
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![BU of 6ynq by Molmil](/molmil-images/mine/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: | 2024-01-24 | 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
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![BU of 6yvf by Molmil](/molmil-images/mine/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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7ABU
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![BU of 7abu by Molmil](/molmil-images/mine/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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2YNA
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![BU of 2yna by Molmil](/molmil-images/mine/2yna) | |
4P16
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![BU of 4p16 by Molmil](/molmil-images/mine/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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7QUW
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![BU of 7quw by Molmil](/molmil-images/mine/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: | 2024-01-31 | 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
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![BU of 7qub by Molmil](/molmil-images/mine/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: | 2024-01-31 | 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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