8CA6
 
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8CAC
 | | Crystal structure of SARS-CoV-2 Mpro-H172Y mutant in complex with 13b-K | | 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, El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2023-01-24 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal structure of SARS-CoV-2 Mpro-H172Y mutant in complex with 13b-K
To Be Published
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8CAJ
 | | Crystal structure of SARS-CoV-2 Mpro-E166V mutant in complex with 13b-K | | Descriptor: | Non-structural protein 11, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2023-01-24 | | Release date: | 2024-08-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of SARS-CoV-2 Mpro-E166V mutant in complex with 13b-K
To Be Published
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5HIH
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5HOL
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2VRI
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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: | 2024-11-06 | | 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: | 2024-10-23 | | 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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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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7B83
 | | Structure of SARS-CoV-2 Main Protease bound to pyrithione zinc | | Descriptor: | 3C-like proteinase, 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene, 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: | 2020-12-12 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | 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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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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5N19
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5N5O
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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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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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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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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: | 2024-11-20 | | 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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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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5NFS
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5NGN
 | | Lybatide 2, a cystine-rich peptide from Lycium barbarum | | Descriptor: | ACETONITRILE, GLYCEROL, TETRAETHYLENE GLYCOL, ... | | Authors: | Lei, J, Tan, W.L, Sakai, N, Hilgenfeld, R. | | Deposit date: | 2017-03-18 | | Release date: | 2017-07-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Lybatides from Lycium barbarum Contain An Unusual Cystine-stapled Helical Peptide Scaffold.
Sci Rep, 7, 2017
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