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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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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1P9U
 | | Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, PHQ-VNSTLQ-CHLOROMETHYLKETONE INHIBITOR, SULFATE ION, ... | | Authors: | Anand, K, Ziebuhr, J, Wadhwani, P, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2003-05-12 | | Release date: | 2003-05-20 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs
Science, 300, 2003
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5HOL
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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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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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1VJ7
 | | Crystal structure of the bifunctional catalytic fragment of RelSeq, the RelA/SpoT homolog from Streptococcus equisimilis. | | Descriptor: | Bifunctional RELA/SPOT, GUANOSINE 5'-DIPHOSPHATE 2':3'-CYCLIC MONOPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Hogg, T, Mechold, U, Malke, H, Cashel, M, Hilgenfeld, R. | | Deposit date: | 2004-02-03 | | Release date: | 2004-05-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Conformational antagonism between opposing active sites in a bifunctional RelA/SpoT homolog modulates (p)ppGpp metabolism during the stringent response.
Cell(Cambridge,Mass.), 117, 2004
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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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1F13
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2Q8W
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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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6Y2F
 | | Crystal structure (monoclinic 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, DIMETHYL SULFOXIDE, ~{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: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 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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6Y7M
 | | Crystal structure of the complex resulting from the reaction between the SARS-CoV main protease and tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | Authors: | Zhang, L, Lin, D, Hilgenfeld, R. | | Deposit date: | 2020-03-01 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 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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6Y2E
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2VRI
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3I92
 | | Structure of the cytosolic domain of E. coli FeoB, GppCH2p-bound form | | Descriptor: | Ferrous iron transport protein B, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER | | Authors: | Petermann, N, Hansen, G, Hogg, T, Hilgenfeld, R. | | Deposit date: | 2009-07-10 | | Release date: | 2009-07-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for the intrinsic GTPase and GDI activities of FeoB, a prokaryotic transmembrane GTP/GDP-binding protein
To be Published
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3I8X
 | | Structure of the cytosolic domain of E. coli FeoB, GDP-bound form | | Descriptor: | Ferrous iron transport protein B, GUANOSINE-5'-DIPHOSPHATE | | Authors: | Petermann, N, Hansen, G, Hogg, T, Hilgenfeld, R. | | Deposit date: | 2009-07-10 | | Release date: | 2009-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural basis for the intrinsic GTPase and GDI activities of FeoB, a prokaryotic transmembrane GTP/GDP-binding protein
To be Published
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3IBY
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3I8S
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7AHA
 | | Structure of SARS-CoV-2 Main Protease bound to Maleate. | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 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, Andaleeb, H, Werner, N, Falke, S, Hinrichs, W, Alves Franca, B, Schwinzer, M, Brognaro, H, 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, Boger, J, 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: | 2020-09-24 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7AGA
 | | Structure of SARS-CoV-2 Main Protease bound to AT7519 | | Descriptor: | 3C-like proteinase, 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide, 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, Andaleeb, H, Werner, N, Falke, S, Hinrichs, W, Alves Franca, B, Schwinzer, M, Brognaro, H, 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, Boger, J, 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: | 2020-09-22 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7ANS
 | | Structure of SARS-CoV-2 Main Protease bound to Adrafinil. | | Descriptor: | 2-[(diphenylmethyl)-oxidanyl-$l^{3}-sulfanyl]-~{N}-oxidanyl-ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Ewert, W, 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: | 2020-10-12 | | Release date: | 2020-12-02 | | 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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7AQJ
 | | Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate. | | Descriptor: | 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione, 3C-like proteinase, Triglycidyl isocyanurate | | Authors: | Ewert, W, 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: | 2020-10-22 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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