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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![BU of 5idk by Molmil](/molmil-images/mine/5idk) | |
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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3UB0
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![BU of 3ub0 by Molmil](/molmil-images/mine/3ub0) | Crystal structure of the nonstructural protein 7 and 8 complex of Feline Coronavirus | Descriptor: | Non-structural protein 6, nsp6,, Non-structural protein 7, ... | Authors: | Xiao, Y, Hilgenfeld, R, Ma, Q. | Deposit date: | 2011-10-22 | Release date: | 2012-02-22 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Nonstructural proteins 7 and 8 of feline coronavirus form a 2:1 heterotrimer that exhibits primer-independent RNA polymerase activity. J.Virol., 86, 2012
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4WUR
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![BU of 4wur by Molmil](/molmil-images/mine/4wur) | |
7Z0P
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![BU of 7z0p by Molmil](/molmil-images/mine/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: | 2024-01-31 | 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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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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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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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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3TNS
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![BU of 3tns by Molmil](/molmil-images/mine/3tns) | Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester inhibitor SG83 | Descriptor: | 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, SARS coronavirus main protease | Authors: | Zhu, L, Hilgenfeld, R. | Deposit date: | 2011-09-01 | Release date: | 2012-09-05 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Crystal structures of SARS-Cov main protease complexed with a series of peptidic unsaturated esters To be Published
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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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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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![BU of 8c9l by Molmil](/molmil-images/mine/8c9l) | |
1F13
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![BU of 1f13 by Molmil](/molmil-images/mine/1f13) | |
5LC0
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![BU of 5lc0 by Molmil](/molmil-images/mine/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: | 2024-01-10 | 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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2Q8W
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![BU of 2q8w by Molmil](/molmil-images/mine/2q8w) | |
4YNN
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![BU of 4ynn by Molmil](/molmil-images/mine/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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4YO1
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![BU of 4yo1 by Molmil](/molmil-images/mine/4yo1) | |
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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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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7QL8
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![BU of 7ql8 by Molmil](/molmil-images/mine/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: | 2024-01-31 | 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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6Y2G
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![BU of 6y2g by Molmil](/molmil-images/mine/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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