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PDB: 137 results

7Z58
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BU of 7z58 by Molmil
Crystal structure of human Cathepsin L in complex with covalently bound Calpeptin
Descriptor: 1,2-ETHANEDIOL, Calpeptin, Cathepsin L, ...
Authors:Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
Deposit date:2022-03-08
Release date:2023-03-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
7ZS7
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BU of 7zs7 by Molmil
Crystal structure of human cathepsin L with covalently bound calpain inhibitor VI
Descriptor: (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]butanamide, ACETATE ION, Cathepsin L, ...
Authors:Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A.
Deposit date:2022-05-06
Release date:2023-05-17
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 2024
7ZXA
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Crystal structure of human cathepsin L with covalently bound aloxistatin (E-64D)
Descriptor: 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ...
Authors:Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A.
Deposit date:2022-05-20
Release date:2023-05-31
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
8A4V
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BU of 8a4v by Molmil
Crystal structure of human cathepsin L with covalently bound E-64
Descriptor: Cathepsin L, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A.
Deposit date:2022-06-13
Release date:2023-07-05
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
8A4W
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BU of 8a4w by Molmil
Crystal structure of human cathepsin L with covalently bound Cathepsin L inhibitor IV
Descriptor: 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ...
Authors:Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A.
Deposit date:2022-06-13
Release date:2023-07-05
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
8A4X
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BU of 8a4x by Molmil
Crystal structure of human Cathepsin L with covalently bound Calpain inhibitor III
Descriptor: (phenylmethyl) N-[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate, Cathepsin L, DI(HYDROXYETHYL)ETHER, ...
Authors:Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A.
Deposit date:2022-06-13
Release date:2023-07-05
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
8A4U
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BU of 8a4u by Molmil
Crystal structure of human cathepsin L with CAA0225
Descriptor: (2S,3S)-N3-[2-(4-hydroxyphenyl)ethyl]-N2-[(2S)-1-oxidanylidene-3-phenyl-1-[(phenylmethyl)amino]propan-2-yl]oxirane-2,3-dicarboxamide, 1,2-ETHANEDIOL, Cathepsin L, ...
Authors:Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A.
Deposit date:2022-06-13
Release date:2023-07-05
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
8A5B
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BU of 8a5b by Molmil
Crystal structure of human cathepsin L in complex with covalently bound MG-101
Descriptor: Calpain Inhibitor I, Cathepsin L, DI(HYDROXYETHYL)ETHER, ...
Authors:Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A.
Deposit date:2022-06-14
Release date:2023-07-05
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
7ZVF
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BU of 7zvf by Molmil
Crystal structure of human cathepsin L in complex with covalently bound CLIK148
Descriptor: (2S)-N-[(2S)-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-N'-(2-pyridin-2-ylethyl)butanediamide, 1,2-ETHANEDIOL, Cathepsin L, ...
Authors:Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Tsuge, H, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A.
Deposit date:2022-05-15
Release date:2023-11-29
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
6QXW
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BU of 6qxw by Molmil
Pink beam serial crystallography: Lysozyme, 5 us exposure, 24344 patterns merged (3 chips)
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ...
Authors:Lieske, J, Tolstikova, A, Meents, A.
Deposit date:2019-03-08
Release date:2019-09-25
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
6QXY
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BU of 6qxy by Molmil
Pink beam serial crystallography: Lysozyme, 5 us exposure, 8813 patterns merged (1 chip)
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ...
Authors:Lieske, J, Tolstikova, A, Meents, A.
Deposit date:2019-03-08
Release date:2019-10-16
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
6QY2
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BU of 6qy2 by Molmil
Pink beam serial crystallography: Lysozyme, 5 us exposure, 750 patterns merged
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ...
Authors:Lieske, J, Tolstikova, A, Meents, A.
Deposit date:2019-03-08
Release date:2019-09-25
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
6QY5
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BU of 6qy5 by Molmil
Pink beam serial crystallography: Lysozyme, 1 us exposure, 4448 patterns merged (1 chip)
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ...
Authors:Lieske, J, Tolstikova, A, Meents, A.
Deposit date:2019-03-08
Release date:2019-10-16
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
6QXV
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BU of 6qxv by Molmil
Pink beam serial crystallography: Proteinase K, 1 us exposure, 1585 patterns merged (2 chips)
Descriptor: CALCIUM ION, CHLORIDE ION, Proteinase K, ...
Authors:Tolstikova, A, Oberthuer, D, Meents, A.
Deposit date:2019-03-08
Release date:2019-09-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
6QY0
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BU of 6qy0 by Molmil
Pink beam serial crystallography: Lysozyme, 5 us exposure, 3000 patterns merged
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ...
Authors:Lieske, J, Tolstikova, A, Meents, A.
Deposit date:2019-03-08
Release date:2019-09-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
6QY4
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BU of 6qy4 by Molmil
Pink beam serial crystallography: Lysozyme, 1 us exposure, 14793 patterns merged
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ...
Authors:Lieske, J, Tolstikova, A, Meents, A.
Deposit date:2019-03-08
Release date:2019-09-25
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
6QF1
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BU of 6qf1 by Molmil
X-Ray structure of Proteinase K crystallized on a silicon chip
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, Proteinase K
Authors:Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A.
Deposit date:2019-01-09
Release date:2019-07-10
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.737 Å)
Cite:On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies.
Iucrj, 6, 2019
6QF2
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BU of 6qf2 by Molmil
X-Ray structure of Thermolysin crystallized on a silicon chip
Descriptor: 1,2-ETHANEDIOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, CALCIUM ION, ...
Authors:Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A.
Deposit date:2019-01-09
Release date:2019-07-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.733 Å)
Cite:On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies.
Iucrj, 6, 2019
6QF3
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BU of 6qf3 by Molmil
X-Ray structure of Thermolysin soaked with sodium aspartate on a silicon chip
Descriptor: 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ASPARTIC ACID, ...
Authors:Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A.
Deposit date:2019-01-09
Release date:2019-07-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.521 Å)
Cite:On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies.
Iucrj, 6, 2019
6QF4
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BU of 6qf4 by Molmil
X-Ray structure of human Serine/Threonine Kinase 17B (STK17B) aka DRAK2 in complex with ADP obtained by on-chip soaking
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A.
Deposit date:2019-01-09
Release date:2019-07-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.495 Å)
Cite:On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies.
Iucrj, 6, 2019
6QF5
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BU of 6qf5 by Molmil
X-Ray structure of human Aquaporin 2 crystallized on a silicon chip
Descriptor: Aquaporin-2, CADMIUM ION
Authors:Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A.
Deposit date:2019-01-09
Release date:2019-07-10
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies.
Iucrj, 6, 2019
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

226707

數據於2024-10-30公開中

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