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6OO2
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BU of 6oo2 by Molmil
Vps4 with Cyclic Peptide Bound in the Central Pore
Descriptor: ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, Designed Cyclic Peptide, ...
Authors:Han, H, Fulcher, J.M, Dandey, V.P, Sundquist, W.I, Kay, M.S, Shen, P, Hill, C.P.
Deposit date:2019-04-22
Release date:2019-08-21
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (4.4 Å)
Cite:Structure of Vps4 with circular peptides and implications for translocation of two polypeptide chains by AAA+ ATPases.
Elife, 8, 2019
6PEK
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BU of 6pek by Molmil
Structure of Spastin Hexamer (Subunit A-E) in complex with substrate peptide
Descriptor: ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, ...
Authors:Han, H, Schubert, H.L, McCullough, J, Monroe, N, Sundquist, W.I, Hill, C.P.
Deposit date:2019-06-20
Release date:2019-12-04
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (4.2 Å)
Cite:Structure of spastin bound to a glutamate-rich peptide implies a hand-over-hand mechanism of substrate translocation.
J.Biol.Chem., 295, 2020
6PEN
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BU of 6pen by Molmil
Structure of Spastin Hexamer (whole model) in complex with substrate peptide
Descriptor: ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, EYEYEYEYEY, ...
Authors:Han, H, Schubert, H.L, McCullough, J, Monroe, N, Sundquist, W.I, Hill, C.P.
Deposit date:2019-06-20
Release date:2019-12-04
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (4.2 Å)
Cite:Structure of spastin bound to a glutamate-rich peptide implies a hand-over-hand mechanism of substrate translocation.
J.Biol.Chem., 295, 2020
4CMZ
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BU of 4cmz by Molmil
An intertwined homodimer of the PDZ homology domain of periaxin
Descriptor: PERIAXIN
Authors:Han, H, Kursula, P.
Deposit date:2014-01-20
Release date:2014-04-02
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Periaxin and Ahnak Nucleoprotein 2 Form Intertwined Homodimers Through Domain Swapping
J.Biol.Chem., 289, 2014
4D77
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BU of 4d77 by Molmil
High-resolution structure of the extracellular olfactomedin domain from gliomedin
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, GLIOMEDIN, SODIUM ION
Authors:Han, H, Kursula, P.
Deposit date:2014-11-20
Release date:2014-12-24
Last modified:2015-03-04
Method:X-RAY DIFFRACTION (1.481 Å)
Cite:The Olfactomedin Domain from Gliomedin is a Beta-Propeller with Unique Structural Properties.
J.Biol.Chem., 290, 2015
4CN0
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BU of 4cn0 by Molmil
An intertwined homodimer of the PDZ homology domain of AHNAK2
Descriptor: POTASSIUM ION, PROTEIN AHNAK2, TETRAETHYLENE GLYCOL
Authors:Han, H, Kursula, P.
Deposit date:2014-01-20
Release date:2014-04-02
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Periaxin and Ahnak Nucleoprotein 2 Form Intertwined Homodimers Through Domain Swapping
J.Biol.Chem., 289, 2014
4D7C
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BU of 4d7c by Molmil
Monoclinic crystal form of the extracellular olfactomedin domain from gliomedin
Descriptor: GLIOMEDIN, SODIUM ION
Authors:Han, H, Kursula, P.
Deposit date:2014-11-21
Release date:2014-12-24
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:The Olfactomedin Domain from Gliomedin is a Beta-Propeller with Unique Structural Properties.
J.Biol.Chem., 290, 2015
6NDY
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BU of 6ndy by Molmil
Vps4 with Cyclic Peptide Bound in the Central Pore
Descriptor: ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, Designed Cyclic Peptide, ...
Authors:Han, H, Fulcher, J.M, Dandey, V.P, Sundquist, W.I, Kay, M.S, Shen, P, Hill, C.P.
Deposit date:2018-12-14
Release date:2019-08-21
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Structure of Vps4 with circular peptides and implications for translocation of two polypeptide chains by AAA+ ATPases.
Elife, 8, 2019
6AP1
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BU of 6ap1 by Molmil
Vps4p-Vta1p complex with peptide binding to the central pore of Vps4p
Descriptor: ACE-ASP-GLU-ILE-VAL-ASN-LYS-VAL-LEU-NH2, ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, ...
Authors:Han, H, Monroe, N, Shen, P, Sundquist, W.I, Hill, C.P.
Deposit date:2017-08-16
Release date:2017-12-06
Last modified:2018-07-18
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:The AAA ATPase Vps4 binds ESCRT-III substrates through a repeating array of dipeptide-binding pockets.
Elife, 6, 2017
6BMF
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BU of 6bmf by Molmil
Vps4p-Vta1p complex with peptide binding to the central pore of Vps4p
Descriptor: ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, ...
Authors:Han, H, Monroe, N, Shen, P, Sundquist, W.I, Hill, C.P.
Deposit date:2017-11-14
Release date:2017-12-06
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:The AAA ATPase Vps4 binds ESCRT-III substrates through a repeating array of dipeptide-binding pockets.
Elife, 6, 2017
4EII
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BU of 4eii by Molmil
Unliganded E. cloacae R91K MurA
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, TRIETHYLENE GLYCOL, ...
Authors:Han, H, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2012-04-05
Release date:2013-04-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Open-close transition of MurA
To be Published
2QDX
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BU of 2qdx by Molmil
P.Aeruginosa Fpr with FAD
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin reductase, SULFATE ION
Authors:Han, H, Schonbrunn, E.
Deposit date:2007-06-21
Release date:2007-10-30
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Biochemical and Structural Characterization of Pseudomonas aeruginosa Bfd and FPR: Ferredoxin NADP(+) Reductase and Not Ferredoxin Is the Redox Partner of Heme Oxygenase under Iron-Starvation Conditions
Biochemistry, 46, 2007
3CRZ
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BU of 3crz by Molmil
Ferredoxin-NADP Reductase
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin--NADP+ reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Han, H, Schonbrunn, E.
Deposit date:2008-04-08
Release date:2008-10-21
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:X-ray crystallographic and solution state nuclear magnetic resonance spectroscopic investigations of NADP+ binding to ferredoxin NADP reductase from Pseudomonas aeruginosa
Biochemistry, 47, 2008
4LCB
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BU of 4lcb by Molmil
Structure of Vps4 homolog from Acidianus hospitalis
Descriptor: CHLORIDE ION, Cell division protein CdvC, Vps4
Authors:Han, H, Hill, C.P, Whitby, F.G, Monroe, N.
Deposit date:2013-06-21
Release date:2013-11-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:The Oligomeric State of the Active Vps4 AAA ATPase.
J.Mol.Biol., 426, 2014
4LGM
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BU of 4lgm by Molmil
Crystal Structure of Sulfolobus solfataricus Vps4
Descriptor: CHLORIDE ION, Vps4 AAA ATPase
Authors:Han, H, Hill, C.P, Whitby, F.G, Monroe, N.
Deposit date:2013-06-28
Release date:2013-11-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.711 Å)
Cite:The Oligomeric State of the Active Vps4 AAA ATPase.
J.Mol.Biol., 426, 2014
3PXY
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BU of 3pxy by Molmil
CDK2 in complex with inhibitor JWS648
Descriptor: 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol, Cell division protein kinase 2, PHOSPHATE ION
Authors:Han, H, Betzi, S, Alam, R, Schonbrunn, E.
Deposit date:2010-12-10
Release date:2011-02-16
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
3SWA
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BU of 3swa by Molmil
E. Cloacae MurA R120A complex with UNAG and covalent adduct of PEP with CYS115
Descriptor: 1,2-ETHANEDIOL, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
Authors:Han, H, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-07-13
Release date:2012-03-07
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA).
J.Biol.Chem., 287, 2012
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, 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:2024-02-14
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Reduced form of SARS-CoV-2 Main Protease determined by XFEL radiation
To Be Published
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, 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:2024-02-14
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Oxidized form of SARS-CoV-2 Main Protease determined by XFEL radiation
To Be Published
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
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:2024-01-31
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
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
7ABU
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BU of 7abu by Molmil
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

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