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PDB: 78 results

7ABU
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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
7QA1
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The structure of natural crystals of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein elucidated using serial femtosecond crystallography at an X-ray free electron laser
Descriptor: Toxin-10 pesticidal protein (Tpp) 49Aa1
Authors:Williamson, L.J, Rizkallah, P.J, Berry, C, Oberthur, D, Galchenkova, M, Yefanov, O, Bean, R, Best, H.L.
Deposit date:2021-11-15
Release date:2023-05-17
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein elucidated from natural crystals using MHz-SFX.
Proc.Natl.Acad.Sci.USA, 120, 2023
6YNQ
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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
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
7PXZ
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BU of 7pxz by Molmil
Reduced form of SARS-CoV-2 Main Protease determined by XFEL radiation
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION
Authors:Schubert, R, Reinke, P, Galchenkova, M, Oberthuer, D, Murillo, G.E.P, Kim, C, Bean, R, Turk, D, Hinrichs, W, Middendorf, P, Round, A, Schmidt, C, Mills, G, Kirkwood, H, Han, H, Koliyadu, J, Bielecki, J, Gelisio, L, Sikorski, M, Kloos, M, Vakilii, M, Yefanov, O.N, Vagovic, P, de-Wijn, R, Letrun, R, Guenther, S, White, T.A, Sato, T, Srinivasan, V, Kim, Y, Chretien, A, Han, S, Brognaro, H, Maracke, J, Knoska, J, Seychell, B.C, Brings, L, Norton-Baker, B, Geng, T, Dore, A.S, Uetrecht, C, Redecke, L, Beck, T, Lorenzen, K, Betzel, C, Mancuso, A.P, Bajt, S, Chapman, H.N, Meents, A, Lane, T.J.
Deposit date:2021-10-08
Release date:2023-01-18
Last modified:2024-07-31
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:SARS-CoV-2 M pro responds to oxidation by forming disulfide and NOS/SONOS bonds.
Nat Commun, 15, 2024
7PZQ
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BU of 7pzq by Molmil
Oxidized form of SARS-CoV-2 Main Protease determined by XFEL radiation
Descriptor: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Schubert, R, Reinke, P, Galchenkova, M, Oberthuer, D, Murillo, G.E.P, Kim, C, Bean, R, Turk, D, Hinrichs, W, Middendorf, P, Round, A, Schmidt, C, Mills, G, Kirkwood, H, Han, H, Koliyadu, J, Bielecki, J, Gelisio, L, Sikorski, M, Kloos, M, Vakilii, M, Yefanov, O.N, Vagovic, P, de-Wijn, R, Letrun, R, Guenther, S, White, T.A, Sato, T, Srinivasan, V, Kim, Y, Chretien, A, Han, S, Brognaro, H, Maracke, J, Knoska, J, Seychell, B.C, Brings, L, Norton-Baker, B, Geng, T, Dore, A.S, Uetrecht, C, Redecke, L, Beck, T, Lorenzen, K, Betzel, C, Mancuso, A.P, Bajt, S, Chapman, H.N, Meents, A, Lane, T.J.
Deposit date:2021-10-13
Release date:2023-01-25
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:SARS-CoV-2 M pro responds to oxidation by forming disulfide and NOS/SONOS bonds.
Nat Commun, 15, 2024
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
7NFV
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BU of 7nfv by Molmil
Structure of SARS-CoV-2 Papain-like protease PLpro
Descriptor: CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ...
Authors:Srinivasan, V, Gunther, S, Reinke, P, Werner, N, Falke, S, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Sprenger, J, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Koua, F, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Ewert, W, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Ehrt, C, Rarey, M, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Hinrichs, W, Meents, A, Betzel, C.
Deposit date:2021-02-07
Release date:2021-02-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
7OFT
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BU of 7oft by Molmil
Structure of SARS-CoV-2 Papain-like protease PLpro in complex with p-hydroxybenzaldehyde
Descriptor: CHLORIDE ION, P-HYDROXYBENZALDEHYDE, POTASSIUM ION, ...
Authors:Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Ewert, W, Sprenger, J, Lieske, J, Koua, F, Ginn, H, Lane, T.J, Wolf, M, Yefanov, O, Gelisio, L, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C.
Deposit date:2021-05-05
Release date:2021-05-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
7OFU
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BU of 7ofu by Molmil
Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 3, 4-Dihydroxybenzoic acid, methyl ester
Descriptor: CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ...
Authors:Srinivasan, V, Ewert, W, Werner, N, Falke, S, Guenther, S, Reinke, P, Sprenger, J, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Wolf, M, Lieske, J, Koua, F, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Hakanpaeae, J, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C.
Deposit date:2021-05-05
Release date:2021-05-12
Last modified:2024-09-18
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
7OFS
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BU of 7ofs by Molmil
Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 4-(2-hydroxyethyl)phenol
Descriptor: 4-(2-hydroxyethyl)phenol, CHLORIDE ION, GLYCEROL, ...
Authors:Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Ewert, W, Sprenger, J, Koua, F, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Hakanpaeae, J, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Wolf, M, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C.
Deposit date:2021-05-05
Release date:2021-05-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
8B3T
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BU of 8b3t by Molmil
Hen Egg White Lysozyme 4s in situ crystallization
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ...
Authors:Henkel, A, Galchenkova, M, Yefanov, O, Hakanpaeae, J, Chapman, H.N, Oberthuer, D.
Deposit date:2022-09-16
Release date:2022-11-30
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:JINXED: just in time crystallization for easy structure determination of biological macromolecules.
Iucrj, 10, 2023
8B3U
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BU of 8b3u by Molmil
Hen Egg White Lysozyme 6s in situ crystallization
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ...
Authors:Henkel, A, Galchenkova, M, Yefanov, O, Hakanpaeae, J, Chapman, H.N, Oberthuer, D.
Deposit date:2022-09-16
Release date:2022-11-30
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:JINXED: just in time crystallization for easy structure determination of biological macromolecules.
Iucrj, 10, 2023
8B3V
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BU of 8b3v by Molmil
Hen Egg White Lysozyme 8s in situ crystallization
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ...
Authors:Henkel, A, Galchenkova, M, Yefanov, O, Hakanpaeae, J, Chapman, H.N, Oberthuer, D.
Deposit date:2022-09-16
Release date:2022-11-30
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:JINXED: just in time crystallization for easy structure determination of biological macromolecules.
Iucrj, 10, 2023
8B3L
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BU of 8b3l by Molmil
Hen Egg White Lysozyme 2s in situ crystallization
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ...
Authors:Henkel, A, Galchenkova, M, Yefanov, O, Hakanpaeae, J, Chapman, H.N, Oberthuer, D.
Deposit date:2022-09-16
Release date:2022-12-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:JINXED: just in time crystallization for easy structure determination of biological macromolecules.
Iucrj, 10, 2023
8BEY
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BU of 8bey by Molmil
Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein at pH 7
Descriptor: Cry49Aa protein
Authors:Williamson, L.J, Rizkallah, P.J, Berry, C, Oberthur, D, Galchenkova, M, Yefanov, O, Bean, R.
Deposit date:2022-10-22
Release date:2023-11-01
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein elucidated from natural crystals using MHz-SFX.
Proc.Natl.Acad.Sci.USA, 120, 2023
8BEX
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BU of 8bex by Molmil
Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein at pH 3
Descriptor: Cry49Aa protein
Authors:Williamson, L.J, Rizkallah, P.J, Berry, C, Oberthur, D, Galchenkova, M, Yefanov, O, Bean, R.
Deposit date:2022-10-22
Release date:2023-11-01
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein elucidated from natural crystals using MHz-SFX.
Proc.Natl.Acad.Sci.USA, 120, 2023
8BEZ
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BU of 8bez by Molmil
Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein at pH 11
Descriptor: Cry49Aa protein
Authors:Williamson, L.J, Rizkallah, P.J, Berry, C, Oberthur, D, Galchenkova, M, Yefanov, O, Bean, R.
Deposit date:2022-10-22
Release date:2023-11-01
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein elucidated from natural crystals using MHz-SFX.
Proc.Natl.Acad.Sci.USA, 120, 2023
7ADW
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BU of 7adw by Molmil
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:2024-10-09
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
7A1U
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BU of 7a1u by Molmil
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
7AHA
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BU of 7aha by Molmil
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
7AGA
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BU of 7aga by Molmil
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
7ANS
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BU of 7ans by Molmil
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
7AVD
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BU of 7avd by Molmil
Structure of SARS-CoV-2 Main Protease bound to SEN1269 ligand
Descriptor: 3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol, 3C-like proteinase, CHLORIDE ION
Authors:Koua, F, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Ewert, W, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, 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:2020-11-05
Release date:2020-12-02
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
7AWU
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BU of 7awu by Molmil
Structure of SARS-CoV-2 Main Protease bound to LSN2463359.
Descriptor: 3C-like proteinase, CHLORIDE ION, ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
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:2020-11-09
Release date:2020-12-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021

 

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