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353D
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BU of 353d by Molmil
CRYSTAL STRUCTURE OF DOMAIN A OF THERMUS FLAVUS 5S RRNA AND THE CONTRIBUTION OF WATER MOLECULES TO ITS STRUCTURE
Descriptor: RNA (5'-R(*AP*UP*CP*CP*CP*CP*CP*GP*UP*GP*CP*C)-3'), RNA (5'-R(*GP*GP*UP*GP*CP*GP*GP*GP*GP*GP*AP*U)-3')
Authors:Betzel, C, Lorenz, S, Furste, J.P, Bald, R, Zhang, M, Schneider, T.R, Wilson, K.S, Erdmann, V.A.
Deposit date:1997-09-29
Release date:1997-11-10
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of domain A of Thermus flavus 5S rRNA and the contribution of water molecules to its structure.
FEBS Lett., 351, 1994
2CTX
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BU of 2ctx by Molmil
THE REFINED CRYSTAL STRUCTURE OF ALPHA-COBRATOXIN FROM NAJA NAJA SIAMENSIS AT 2.4-ANGSTROMS RESOLUTION
Descriptor: ALPHA-COBRATOXIN
Authors:Betzel, C, Lange, G, Pal, G.P, Wilson, K.S, Maelicke, A, Saenger, W.
Deposit date:1991-09-24
Release date:1993-10-31
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The refined crystal structure of alpha-cobratoxin from Naja naja siamensis at 2.4-A resolution.
J.Biol.Chem., 266, 1991
2PRK
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BU of 2prk by Molmil
SYNCHROTRON X-RAY DATA COLLECTION AND RESTRAINED LEAST-SQUARES REFINEMENT OF THE CRYSTAL STRUCTURE OF PROTEINASE K AT 1.5 ANGSTROMS RESOLUTION
Descriptor: CALCIUM ION, PROTEINASE K
Authors:Betzel, C, Pal, G.P, Saenger, W.
Deposit date:1987-11-30
Release date:1988-04-16
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Synchrotron X-ray data collection and restrained least-squares refinement of the crystal structure of proteinase K at 1.5 A resolution.
Acta Crystallogr.,Sect.B, 44, 1988
1PEK
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BU of 1pek by Molmil
STRUCTURE OF THE COMPLEX OF PROTEINASE K WITH A SUBSTRATE-ANALOGUE HEXA-PEPTIDE INHIBITOR AT 2.2 ANGSTROMS RESOLUTION
Descriptor: D-DAL-ALA-NH2, PEPTIDE PRO-ALA-PRO-PHE, PROTEINASE K
Authors:Betzel, C, Singh, T.P, Visanji, M, Peters, K, Fittkau, S, Saenger, W, Wilson, K.S.
Deposit date:1993-01-19
Release date:1994-01-31
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of the complex of proteinase K with a substrate analogue hexapeptide inhibitor at 2.2-A resolution.
J.Biol.Chem., 268, 1993
1IC6
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BU of 1ic6 by Molmil
STRUCTURE OF A SERINE PROTEASE PROTEINASE K FROM TRITIRACHIUM ALBUM LIMBER AT 0.98 A RESOLUTION
Descriptor: CALCIUM ION, NITRATE ION, PROTEINASE K
Authors:Betzel, C, Gourinath, S, Kumar, P, Kaur, P, Perbandt, M, Eschenburg, S, Singh, T.P.
Deposit date:2001-03-30
Release date:2001-04-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Structure of a serine protease proteinase K from Tritirachium album limber at 0.98 A resolution.
Biochemistry, 40, 2001
1SVN
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BU of 1svn by Molmil
SAVINASE
Descriptor: CALCIUM ION, SAVINASE (TM)
Authors:Betzel, C, Klupsch, S, Papendorf, G, Hastrup, S, Branner, S, Wilson, K.S.
Deposit date:1995-09-01
Release date:1996-10-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal structure of the alkaline proteinase Savinase from Bacillus lentus at 1.4 A resolution.
J.Mol.Biol., 223, 1992
1EGP
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BU of 1egp by Molmil
PROTEINASE INHIBITOR EGLIN C WITH HYDROLYSED REACTIVE CENTER
Descriptor: EGLIN-C
Authors:Dauter, Z, Lamzin, V, Betzel, C, Wilson, K.S.
Deposit date:1995-09-01
Release date:1995-12-07
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of the proteinase inhibitor eglin c with hydrolysed reactive centre at 2.0 A resolution.
FEBS Lett., 317, 1993
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
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
2ARM
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BU of 2arm by Molmil
Crystal Structure of the Complex of Phospholipase A2 with a natural compound atropine at 1.2 A resolution
Descriptor: (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE, Phospholipase A2 VRV-PL-VIIIa, SULFATE ION
Authors:Singh, N, Pal, A, Jabeen, T, Sharma, S, Perbandt, M, Betzel, C, Singh, T.P.
Deposit date:2005-08-20
Release date:2005-09-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Crystal structures of the complexes of a group IIA phospholipase A2 with two natural anti-inflammatory agents, anisic acid, and atropine reveal a similar mode of binding
Proteins, 64, 2006
5MIW
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BU of 5miw by Molmil
X-ray structure uridine phosphorylase from Vibrio cholerae in complex with uracil at 1.28 A.
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ...
Authors:Prokofev, I.I, Lashkov, A.A, Balaev, V.V, Gabdoulkhakov, A.G, Betzel, C, Mikhailov, A.M.
Deposit date:2016-11-29
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:X-ray structure uridine phosphorylase from Vibrio cholerae in complex with uracil at 1.28 A.
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:2024-01-31
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
4XR5
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BU of 4xr5 by Molmil
X-ray structure of the unliganded thymidine phosphorylase from Salmonella typhimurium at 2.05 A resolution
Descriptor: CHLORIDE ION, DI(HYDROXYETHYL)ETHER, TRIETHYLENE GLYCOL, ...
Authors:Balaev, V.V, Lashkov, A.A, Gabdulkhakov, A.G, Betzel, C, Mikhailov, A.M.
Deposit date:2015-01-20
Release date:2016-01-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural investigation of the thymidine phosphorylase from Salmonella typhimurium in the unliganded state and its complexes with thymidine and uridine.
Acta Crystallogr.,Sect.F, 72, 2016
6FDG
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BU of 6fdg by Molmil
Novel crystal structure of DHNA-CoA Thioesterase from Staphylococcus aureus
Descriptor: 4-hydroxybenzoyl-CoA thioesterase
Authors:Murad, A.M, Betzel, C, Wrenger, C.
Deposit date:2017-12-22
Release date:2018-02-21
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Novel crystal structure of DHNA-CoA Thioesterase from Staphylococcus aureus
To Be Published
4X46
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BU of 4x46 by Molmil
X-RAY structure thymidine phosphorylase from Salmonella typhimurium complex with SO4 at 2.19 A
Descriptor: 1,2-ETHANEDIOL, SULFATE ION, Thymidine phosphorylase
Authors:Balaev, V.V, Lashkov, A.A, Prokofev, I.I, Gabdoulkhakov, A.G, Betzel, C, Mikhailov, A.M.
Deposit date:2014-12-02
Release date:2015-12-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:X-RAY structure thymidine phosphorylase from Salmonella typhimurium complex with SO4 at 2.19 A
To Be Published
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
1KPM
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BU of 1kpm by Molmil
First Structural Evidence of a Specific Inhibition of Phospholipase A2 by Vitamin E and its Implications in Inflammation: Crystal Structure of the Complex Formed between Phospholipase A2 and Vitamin E at 1.8 A Resolution.
Descriptor: ACETIC ACID, Phospholipase A2, VITAMIN E
Authors:Chandra, V, Jasti, J, Kaur, P, Betzel, C, Srinivasan, A, Singh, T.P.
Deposit date:2002-01-01
Release date:2002-07-10
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:First Structural Evidence of a Specific Inhibition of Phospholipase A2 by alpha-Tocopherol (Vitamin E) and its Implications in Inflammation: Crystal Structure of the Complex Formed Between Phospholipase A2 and alpha-Tocopherol at 1.8 A Resolution
J.Mol.Biol., 320, 2002
439D
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BU of 439d by Molmil
5'-R(*CP*UP*GP*GP*GP*CP*GP*G)-3', 5'-R(*CP*CP*GP*CP*CP*UP*GP*G)-3'
Descriptor: BARIUM ION, RNA (5'-R(*CP*CP*GP*CP*CP*UP*GP*G)-3'), RNA (5'-R(*CP*UP*GP*GP*GP*CP*GP*G)-3')
Authors:Perbandt, M, Lorenz, S, Vallazza, M, Erdmann, V.A, Betzel, C.
Deposit date:1999-01-05
Release date:2001-09-14
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of an RNA duplex with an unusual G.C pair in wobble-like conformation at 1.6 A resolution.
Acta Crystallogr.,Sect.D, 57, 2001
5Z4V
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BU of 5z4v by Molmil
Crystal structure of the sheep signalling glycoprotein (SPS-40) complex with 2-methyl-2-4-pentanediol at 1.65A resolution reveals specific binding characteristics of SPS-40
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chitinase-3-like protein 1
Authors:Sharma, P, Singh, P.K, Singh, N, Sharma, S, Kaur, P, Betzel, C, Singh, T.P.
Deposit date:2018-01-15
Release date:2018-02-14
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystal structure of the sheep signalling glycoprotein (SPS-40) complex with 2-methyl-2-4-pentanediol at 1.65A resolution reveals specific binding characteristics of SPS-40
To Be Published
5IN2
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BU of 5in2 by Molmil
Crystal structure of extra cellular Cu/Zn Superoxide Dismutase from Onchocerca volvulus at 1.5 Angstrom; Insight into novel binding site and new inhibitors
Descriptor: AZIDE ION, CHLORIDE ION, COPPER (II) ION, ...
Authors:Moustafa, A, Betzel, C, Perbandt, M.
Deposit date:2016-03-07
Release date:2017-03-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystal structure of extracellular Cu/Zn Superoxide Dismutase from Onchocerca volvulus at 1.5 Angstrom; Insight into novel binding site and new inhibitors
To Be Published
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

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PDB entries from 2024-09-18

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