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4JNJ
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BU of 4jnj by Molmil
Structure based engineering of streptavidin monomer with a reduced biotin dissociation rate
Descriptor: BIOTIN, Streptavidin/Rhizavidin Hybrid, ZINC ION
Authors:DeMonte, D, Drake, E.J, Hong Lim, K, Gulick, A.M, Park, S.
Deposit date:2013-03-15
Release date:2013-05-29
Last modified:2013-11-13
Method:X-RAY DIFFRACTION (1.902 Å)
Cite:Structure-based engineering of streptavidin monomer with a reduced biotin dissociation rate.
Proteins, 81, 2013
6H02
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BU of 6h02 by Molmil
Crystal structure of human Mediator subunit MED23
Descriptor: LAMA nanobody NB106, Mediator of RNA polymerase II transcription subunit 23
Authors:Clantin, B, Monte, D, Villeret, V.
Deposit date:2018-07-06
Release date:2018-08-29
Last modified:2018-09-05
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of human Mediator subunit MED23.
Nat Commun, 9, 2018
5A4P
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BU of 5a4p by Molmil
Structure of UBE2Z provides functional insight into specificity in the FAT10 conjugation machinery
Descriptor: DI(HYDROXYETHYL)ETHER, MALONATE ION, UBIQUITIN-CONJUGATING ENZYME E2 Z
Authors:Schelpe, J, Monte, D, Dewitte, F, Sixma, T.K, Rucktooa, P.
Deposit date:2015-06-11
Release date:2015-11-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of Ube2Z Provides Functional Insight Into Specificity in the Fat10 Conjugation Machinery
J.Biol.Chem., 291, 2016
2L23
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BU of 2l23 by Molmil
NMR structure of the ACID (ACtivator Interacting Domain) of the human mediator Med25 protein
Descriptor: Mediator of RNA polymerase II transcription subunit 25
Authors:Bontems, F, Monte, D, Dewitte, F, Villeret, V.
Deposit date:2010-08-10
Release date:2010-11-24
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:NMR structure of the human Mediator MED25 ACID domain.
J.Struct.Biol., 174, 2011
3CL6
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BU of 3cl6 by Molmil
Crystal structure of Puue Allantoinase
Descriptor: Puue allantoinase
Authors:Ramazzina, I, Cendron, L, Folli, C, Berni, R, Monteverdi, D, Zanotti, G, Percudani, R.
Deposit date:2008-03-18
Release date:2008-06-10
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Logical identification of an allantoinase analog (puuE) recruited from polysaccharide deacetylases
J.Biol.Chem., 283, 2008
3CL7
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BU of 3cl7 by Molmil
Crystal structure of Puue Allantoinase in complex with Hydantoin
Descriptor: Puue Allantoinase, imidazolidine-2,4-dione
Authors:Ramazzina, I, Cendron, L, Folli, C, Berni, R, Monteverdi, D, Zanotti, G, Percudani, R.
Deposit date:2008-03-18
Release date:2008-06-10
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Logical identification of an allantoinase analog (puuE) recruited from polysaccharide deacetylases
J.Biol.Chem., 283, 2008
3CL8
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BU of 3cl8 by Molmil
Crystal structure of Puue Allantoinase complexed with ACA
Descriptor: 5-amino-1H-imidazole-4-carboxamide, Puue Allantoinase
Authors:Ramazzina, I, Cendron, L, Folli, C, Berni, R, Monteverdi, D, Zanotti, G, Percudani, R.
Deposit date:2008-03-18
Release date:2008-06-10
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Logical identification of an allantoinase analog (puuE) recruited from polysaccharide deacetylases
J.Biol.Chem., 283, 2008
5ODD
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BU of 5odd by Molmil
HUMAN MED26 N-TERMINAL DOMAIN (1-92)
Descriptor: Mediator of RNA polymerase II transcription subunit 26
Authors:Lens, Z, Cantrelle, F.-X, Perruzini, R, Dewitte, F, Hanoulle, X, Villeret, V, Verger, A, Landrieu, I.
Deposit date:2017-07-05
Release date:2017-11-29
Last modified:2024-06-19
Method:SOLUTION NMR
Cite:1H, 15N and 13C assignments of the N-terminal domain of the Mediator complex subunit MED26.
Biomol.Nmr Assign., 10, 2016
6VO1
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BU of 6vo1 by Molmil
BG505 SOSIP.v5.2 in complex with rhesus macaque Fab RM20J
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ...
Authors:Cottrell, C.A, Ward, A.B.
Deposit date:2020-01-29
Release date:2020-07-01
Last modified:2020-09-16
Method:ELECTRON MICROSCOPY (3.88 Å)
Cite:Mapping the immunogenic landscape of near-native HIV-1 envelope trimers in non-human primates.
Plos Pathog., 16, 2020
6VN0
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BU of 6vn0 by Molmil
BG505 SOSIP.v4.1 in complex with rhesus macaque Fab RM20F
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, ...
Authors:Cottrell, C.A, Shin, M, Ward, A.B.
Deposit date:2020-01-29
Release date:2020-06-24
Last modified:2020-09-16
Method:ELECTRON MICROSCOPY (4.25 Å)
Cite:Mapping the immunogenic landscape of near-native HIV-1 envelope trimers in non-human primates.
Plos Pathog., 16, 2020
6VLR
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BU of 6vlr by Molmil
BG505 SOSIP.v5.2 in complex with rhesus macaque Fab RM20E1 and PGT122 Fab
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BG505 SOSIPv5.2 gp41, ...
Authors:Cottrell, C.A, Ward, A.B.
Deposit date:2020-01-24
Release date:2020-06-24
Last modified:2020-09-16
Method:ELECTRON MICROSCOPY (4.42 Å)
Cite:Mapping the immunogenic landscape of near-native HIV-1 envelope trimers in non-human primates.
Plos Pathog., 16, 2020
7APH
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BU of 7aph by Molmil
Structure of SARS-CoV-2 Main Protease bound to Tofogliflozin.
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, 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:2020-10-16
Release date:2020-12-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AK4
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BU of 7ak4 by Molmil
Structure of SARS-CoV-2 Main Protease bound to Tretazicar.
Descriptor: 3C-like proteinase, 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE, 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:2020-09-29
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
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
7AQJ
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BU of 7aqj by Molmil
Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate.
Descriptor: 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione, 3C-like proteinase, Triglycidyl isocyanurate
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:2020-10-22
Release date:2020-12-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AOL
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BU of 7aol by Molmil
Structure of SARS-CoV-2 Main Protease bound to Climbazole
Descriptor: (1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one, 3C-like proteinase, 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, 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:2020-10-14
Release date:2020-12-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AXO
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BU of 7axo by Molmil
Structure of SARS-CoV-2 Main Protease bound to AR-42.
Descriptor: 3C-like proteinase, AR-42, 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:2020-11-10
Release date:2020-12-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AWW
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BU of 7aww by Molmil
Structure of SARS-CoV-2 Main Protease bound to Clonidine
Descriptor: 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE, 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:2020-11-09
Release date:2020-12-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AQI
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BU of 7aqi by Molmil
Structure of SARS-CoV-2 Main Protease bound to Ifenprodil
Descriptor: 3C-like proteinase, 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol, DIMETHYL SULFOXIDE, ...
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:2020-10-21
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
7AR5
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BU of 7ar5 by Molmil
Structure of apo SARS-CoV-2 Main Protease with small beta angle, space group C2.
Descriptor: 3C-like proteinase, 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:2020-10-23
Release date:2020-12-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AF0
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Structure of SARS-CoV-2 Main Protease bound to Ipidacrine.
Descriptor: 2,3,5,6,7,8-hexahydro-1~{H}-cyclopenta[b]quinolin-9-amine, 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:2020-09-18
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
7AKU
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Structure of SARS-CoV-2 Main Protease bound to Calpeptin.
Descriptor: 3C-like proteinase, CHLORIDE ION, Calpeptin
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:2020-10-02
Release date:2020-10-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AMJ
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BU of 7amj by Molmil
Structure of SARS-CoV-2 Main Protease bound to PD 168568.
Descriptor: (3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-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, 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:2020-10-09
Release date:2020-12-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021

 

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