3I8S
 
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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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7ADW
 | | Structure of SARS-CoV-2 Main Protease bound to 2,4'-Dimethylpropiophenone. | | Descriptor: | 2-methyl-1-(4-methylphenyl)propan-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: | 2020-09-16 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.63 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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2YOL
 | | West Nile Virus NS2B-NS3 protease in complex with 3,4- dichlorophenylacetyl-Lys-Lys-GCMA | | Descriptor: | (S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclohexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorophenyl)acetamido)hexanamide, CHLORIDE ION, NICKEL (II) ION, ... | | Authors: | Hammamy, M.Z, Haase, C, Hammami, M, Hilgenfeld, R, Steinmetzer, T. | | Deposit date: | 2012-10-25 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Development and Characterization of New Peptidomimetic Inhibitors of the West Nile Virus Ns2B-Ns3 Protease.
Chemmedchem, 8, 2013
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7A1U
 | | Structure of SARS-CoV-2 Main Protease bound to Fusidic Acid. | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, FUSIDIC ACID, ... | | 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, 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, 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: | 2020-08-14 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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2YNB
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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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2CIJ
 | | membrane-bound glutamate carboxypeptidase II (GCPII) with bound methionine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Barinka, C, Plechanovova, A, Rulisek, L, Mlcochova, P, Majer, P, Slusher, B.S, Hilgenfeld, R, Mesters, J.R, Konvalinka, J. | | Deposit date: | 2006-03-21 | | Release date: | 2007-03-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Glutamate Carboxypeptidase II
Handbook of Metalloproteins, 4, 2011
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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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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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6Z2E
 | | Crystal structure of SARS-CoV-2 Mpro in complex with the activity-based probe, biotin-PEG(4)-Abu-Tle-Leu-Gln-vinylsulfone | | Descriptor: | (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Zhang, L, Hilgenfeld, R. | | Deposit date: | 2020-05-15 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of SARS-CoV-2 Mpro in complex with the activity-based probe, biotin-PEG(4)-Abu-Tle-Leu-Gln-vinylsulfone
To Be Published
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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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3EKE
 | | Crystal structure of IBV X-domain at pH 5.6 | | Descriptor: | L(+)-TARTARIC ACID, Non-structural protein 3 | | Authors: | Piotrowski, Y, Hansen, G, Hilgenfeld, R. | | Deposit date: | 2008-09-19 | | Release date: | 2008-09-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of the X-domains of a Group-1 and a Group-3 coronavirus reveal that ADP-ribose-binding may not be a conserved property.
Protein Sci., 18, 2009
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3EJG
 | | Crystal structure of HCoV-229E X-domain | | Descriptor: | Non-structural protein 3 | | Authors: | Piotrowski, Y, Hansen, G, Hilgenfeld, R. | | Deposit date: | 2008-09-18 | | Release date: | 2008-09-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystal structures of the X-domains of a Group-1 and a Group-3 coronavirus reveal that ADP-ribose-binding may not be a conserved property.
Protein Sci., 18, 2009
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1UJ1
 | | Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) | | Descriptor: | 3C-like proteinase | | Authors: | Yang, H, Yang, M, Liu, Y, Bartlam, M, Ding, Y, Lou, Z, Sun, L, Zhou, Z, Ye, S, Anand, K, Pang, H, Gao, G.F, Hilgenfeld, R, Rao, Z. | | Deposit date: | 2003-07-25 | | Release date: | 2003-11-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor
Proc.Natl.Acad.Sci.USA, 100, 2003
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1UK2
 | | Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) At pH8.0 | | Descriptor: | 3C-LIKE PROTEINASE | | Authors: | Yang, H, Yang, M, Liu, Y, Bartlam, M, Ding, Y, Lou, Z, Sun, L, Zhou, Z, Ye, S, Anand, K, Pang, H, Gao, G.F, Hilgenfeld, R, Rao, Z. | | Deposit date: | 2003-08-14 | | Release date: | 2003-11-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor
Proc.Natl.Acad.Sci.USA, 100, 2003
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1UK3
 | | Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) At pH7.6 | | Descriptor: | 3C-like proteinase | | Authors: | Yang, H, Yang, M, Liu, Y, Bartlam, M, Ding, Y, Lou, Z, Sun, L, Zhou, Z, Ye, S, Anand, K, Pang, H, Gao, G.F, Hilgenfeld, R, Rao, Z. | | Deposit date: | 2003-08-14 | | Release date: | 2003-11-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor
Proc.Natl.Acad.Sci.USA, 100, 2003
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1UK4
 | | Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) Complexed With An Inhibitor | | Descriptor: | 3C-like proteinase nsp5, 5-mer peptide of inhibitor | | Authors: | Yang, H, Yang, M, Liu, Y, Bartlam, M, Ding, Y, Lou, Z, Sun, L, Zhou, Z, Ye, S, Anand, K, Pang, H, Gao, G.F, Hilgenfeld, R, Rao, Z. | | Deposit date: | 2003-08-14 | | Release date: | 2003-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor
Proc.Natl.Acad.Sci.USA, 100, 2003
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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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2C0Y
 | | THE CRYSTAL STRUCTURE OF A CYS25ALA MUTANT OF HUMAN PROCATHEPSIN S | | Descriptor: | PROCATHEPSIN S | | Authors: | Kaulmann, G, Palm, G.J, Schilling, K, Hilgenfeld, R, Wiederanders, B. | | Deposit date: | 2005-09-08 | | Release date: | 2006-11-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Crystal Structure of a Cys25 -> Ala Mutant of Human Procathepsin S Elucidates Enzyme-Prosequence Interactions.
Protein Sci., 15, 2006
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2W2G
 | | Human SARS coronavirus unique domain | | Descriptor: | NON-STRUCTURAL PROTEIN 3, SULFATE ION | | Authors: | Tan, J, Vonrhein, C, Smart, O.S, Bricogne, G, Bollati, M, Kusov, Y, Hansen, G, Mesters, J.R, Schmidt, C.L, Hilgenfeld, R. | | Deposit date: | 2008-10-30 | | Release date: | 2009-05-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | The Sars-Unique Domain (Sud) of Sars Coronavirus Contains Two Macrodomains that Bind G-Quadruplexes.
Plos Pathog., 5, 2009
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2VJ1
 | | A Structural View of the Inactivation of the SARS-Coronavirus Main Proteinase by Benzotriazole Esters | | Descriptor: | 4-(DIMETHYLAMINO)BENZOIC ACID, BENZOIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Verschueren, K.H.G, Pumpor, K, Anemueller, S, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2007-12-06 | | Release date: | 2008-07-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A Structural View of the Inactivation of the Sars Coronavirus Main Proteinase by Benzotriazole Esters.
Chem.Biol., 15, 2008
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