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1EXM
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BU of 1exm by Molmil
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
5IDK
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BU of 5idk by Molmil
Crystal structure of West Nile Virus NS2B-NS3 protease in complex with a capped dipeptide boronate inhibitor
Descriptor: ((R)-1-((S)-3-(4-(aminomethyl)phenyl)-2-benzamidopropaneamido)-4-guanidinobutyl)boronic acid, cyclic double ester with glycerol, DIMETHYL SULFOXIDE, ...
Authors:Hilgenfeld, R, Zhang, L.
Deposit date:2016-02-24
Release date:2016-12-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Peptide-Boronic Acid Inhibitors of Flaviviral Proteases: Medicinal Chemistry and Structural Biology.
J. Med. Chem., 60, 2017
8A4T
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BU of 8a4t by Molmil
crystal structures of diastereomer (S,S,S)-13b (13b-K) in complex with the SARS-CoV-2 Mpro
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, Hilgenfeld, R, Zhang, L.
Deposit date:2022-06-13
Release date:2022-10-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease.
J.Med.Chem., 65, 2022
8A4Q
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BU of 8a4q by Molmil
crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro.
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Ibrahim, M, Hilgenfeld, R, Zhang, L.
Deposit date:2022-06-13
Release date:2022-10-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease.
J.Med.Chem., 65, 2022
7QUW
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BU of 7quw by Molmil
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
7NEV
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BU of 7nev by Molmil
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
8R19
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BU of 8r19 by Molmil
SARS-CoV-2 Mpro (Omicron, P132H) free enzyme
Descriptor: 3C-like proteinase nsp5
Authors:Ibrahim, M, Sun, X, Hilgenfeld, R.
Deposit date:2023-11-01
Release date:2023-11-29
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:SARS-CoV-2 Omicron (P132H) complex with alpha-ketoamide 13b-K at pH 6.5
To Be Published
8R0V
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BU of 8r0v by Molmil
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
2Q8W
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BU of 2q8w by Molmil
Crystal structure of PAP-S1aci, a pokeweed antiviral protein from seeds of Phytolacca acinosa
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, POKEWEED ANTIVIRAL PROTEIN
Authors:Hogg, T, Hilgenfeld, R.
Deposit date:2007-06-12
Release date:2008-06-17
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The complete covalent structure and 1.7 A crystal structure of PAP-S1aci reveals a RIP glycoprotein with multiple Asn-GlcNAc modifications
To be Published
7QUB
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BU of 7qub by Molmil
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
7QL8
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BU of 7ql8 by Molmil
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
4QL6
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BU of 4ql6 by Molmil
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
6YNQ
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BU of 6ynq by Molmil
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
6YVF
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BU of 6yvf by Molmil
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
6FV1
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BU of 6fv1 by Molmil
Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)-2-cinnamamido-4-methylpentanamide (cinnamoyl-leucine-GlnLactam-CO-CO-NH-benzyl)
Descriptor: (2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ...
Authors:Zhang, L, Hilgenfeld, R.
Deposit date:2018-02-28
Release date:2019-03-20
Last modified:2021-04-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication Structure-based design, synthesis, and activity assessment.
J.Med.Chem., 2020
6FV2
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BU of 6fv2 by Molmil
Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (cinnamoyl-phenylalanine-GlnLactam-CO-CO-NH-benzyl)
Descriptor: (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide, 3C-like proteinase, GLYCEROL
Authors:Zhang, L, Hilgenfeld, R.
Deposit date:2018-02-28
Release date:2019-03-20
Last modified:2021-04-28
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication Structure-based design, synthesis, and activity assessment.
J.Med.Chem., 2020
1HA3
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BU of 1ha3 by Molmil
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
4YO1
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BU of 4yo1 by Molmil
Structure of Legionella pneumophila DegQ (delta PDZ2 variant)
Descriptor: CADMIUM ION, DegQ
Authors:Wrase, R, Hilgenfeld, R, Hansen, G.
Deposit date:2015-03-11
Release date:2015-06-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of DegQ from Legionella pneumophila Define Distinct ON and OFF States.
J.Mol.Biol., 427, 2015
4YNN
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BU of 4ynn by Molmil
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
4P16
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BU of 4p16 by Molmil
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
7Z0P
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BU of 7z0p by Molmil
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
6Y2G
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BU of 6y2g by Molmil
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
7NBR
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BU of 7nbr by Molmil
Crystal structure of SARS-CoV-2 main protease (Mpro) in complex with the HCV NS3/4A inhibitor boceprevir
Descriptor: 3C-like proteinase, CHLORIDE ION, boceprevir (bound form)
Authors:Zhang, L, Hilgenfeld, R.
Deposit date:2021-01-27
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of SARS-CoV-2 main protease (Mpro) in complex with the HCV NS3/4A inhibitor boceprevir
To Be Published
7NBS
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BU of 7nbs by Molmil
Crystal structure of SARS-CoV-2 main protease (Mpro) in complex with the HCV NS3/4A inhibitor telaprevir
Descriptor: (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase, CHLORIDE ION
Authors:Zhang, L, Hilgenfeld, R.
Deposit date:2021-01-27
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of SARS-CoV-2 main protease (Mpro) in complex with the HCV NS3/4A inhibitor boceprevir
To Be Published
8AIZ
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BU of 8aiz by Molmil
Mpro of SARS-CoV-2 in complex with the RK-68 inhibitor
Descriptor: (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide, CHLORIDE ION, Replicase polyprotein 1ab
Authors:El Kilani, H, Hilgenfeld, R.
Deposit date:2022-07-27
Release date:2023-08-16
Method:X-RAY DIFFRACTION (1.992 Å)
Cite:Main Protease SARS-CoV-2 in complex with the inhibitor RK-68
To Be Published

217705

PDB entries from 2024-03-27

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