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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:2024-10-23
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
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
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
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:2024-11-06
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
2J98
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BU of 2j98 by Molmil
Human coronavirus 229E non structural protein 9 cys69ala mutant (Nsp9)
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, REPLICASE POLYPROTEIN 1AB
Authors:Ponnusamy, R, Mesters, J.R, Moll, R, Hilgenfeld, R.
Deposit date:2006-11-03
Release date:2007-11-27
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Variable Oligomerization Modes in Coronavirus Non-Structural Protein 9.
J.Mol.Biol., 383, 2008
2J97
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BU of 2j97 by Molmil
Human coronavirus 229E non structural protein 9 (Nsp9)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, REPLICASE POLYPROTEIN 1AB, SULFATE ION
Authors:Ponnusamy, R, Mesters, J.R, Moll, R, Hilgenfeld, R.
Deposit date:2006-11-03
Release date:2007-11-27
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Variable Oligomerization Modes in Coronavirus Non-Structural Protein 9.
J.Mol.Biol., 383, 2008
4D50
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BU of 4d50 by Molmil
Structure of human deoxyhypusine hydroxylase
Descriptor: DEOXYHYPUSINE HYDROXYLASE, FE (III) ION, GUANIDINE, ...
Authors:Han, Z, Sakai, N, Hilgenfeld, R.
Deposit date:2014-10-31
Release date:2015-04-15
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal Structure of the Peroxo-Diiron(III) Intermediate of Deoxyhypusine Hydroxylase, an Oxygenase Involved in Hypusination.
Structure, 23, 2015
2VB0
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BU of 2vb0 by Molmil
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:2024-11-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structure of Coxsackie Virus B3 Proteinase 3C
To be Published
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:2024-11-13
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
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:2024-10-23
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
2JBK
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BU of 2jbk by Molmil
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:2024-10-23
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
2JBJ
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BU of 2jbj by Molmil
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:2024-10-16
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
1LK9
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BU of 1lk9 by Molmil
The Three-dimensional Structure of Alliinase from Garlic
Descriptor: 2-AMINO-ACRYLIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Kuettner, E.B, Hilgenfeld, R, Weiss, M.S.
Deposit date:2002-04-24
Release date:2002-12-11
Last modified:2025-03-26
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:The active principle of garlic at atomic resolution
J.Biol.Chem., 277, 2002
6Z2E
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BU of 6z2e by Molmil
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:2024-10-23
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
5LC0
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BU of 5lc0 by Molmil
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:2024-10-23
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
8AIV
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BU of 8aiv by Molmil
Mpro of SARS COV-2 in complex with the MG-100 inhibitor
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION, tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Authors:El Kilani, H, Hilgenfeld, R.
Deposit date:2022-07-27
Release date:2023-08-16
Last modified:2025-01-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-Based Optimization of Pyridone alpha-Ketoamides as Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 2025
8AIU
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BU of 8aiu by Molmil
Mpro of SARS COV-2 in complex with the MG-97 inhibitor
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION, tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Authors:El Kilani, H, Hilgenfeld, R.
Deposit date:2022-07-27
Release date:2023-08-16
Last modified:2025-01-29
Method:X-RAY DIFFRACTION (1.997 Å)
Cite:Structure-Based Optimization of Pyridone alpha-Ketoamides as Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 2025
8AJ0
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BU of 8aj0 by Molmil
Mpro of SARS COV-2 in complex with the RK-90 inhibitor
Descriptor: (2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide, 3C-like proteinase nsp5, CHLORIDE ION, ...
Authors:El Kilani, H, Hilgenfeld, R.
Deposit date:2022-07-27
Release date:2023-08-16
Last modified:2025-01-29
Method:X-RAY DIFFRACTION (2.519 Å)
Cite:Structure-Based Optimization of Pyridone alpha-Ketoamides as Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 2025
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
Last modified:2025-01-29
Method:X-RAY DIFFRACTION (1.992 Å)
Cite:Structure-Based Optimization of Pyridone alpha-Ketoamides as Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 2025
8AJ1
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BU of 8aj1 by Molmil
SARS-CoV-2 Mpro in Complex with RK-107
Descriptor: (2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide, 3C-like proteinase nsp5
Authors:El Kilani, H, Hilgenfeld, R.
Deposit date:2022-07-27
Release date:2024-09-11
Last modified:2025-01-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-Based Optimization of Pyridone alpha-Ketoamides as Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 2025
2V6N
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BU of 2v6n by Molmil
Crystal structures of the SARS-coronavirus main proteinase inactivated by benzotriazole compounds
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(DIMETHYLAMINO)BENZOIC ACID, REPLICASE POLYPROTEIN 1AB, ...
Authors:Verschueren, K.H.G, Pumpor, K, Anemueller, S, Mesters, J.R, Hilgenfeld, R.
Deposit date:2007-07-19
Release date:2008-07-01
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:A Structural View of the Inactivation of the Sars Coronavirus Main Proteinase by Benzotriazole Esters.
Chem.Biol., 15, 2008
2VJ1
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BU of 2vj1 by Molmil
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
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:2024-11-20
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
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:2024-10-16
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

238582

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