6YCC
 
 | | Structure the ananain protease from Ananas comosus covalently bound to the E64 inhibitor | | Descriptor: | Ananain, GLYCEROL, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, ... | | Authors: | Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F. | | Deposit date: | 2020-03-18 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Sci Rep, 10, 2020
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6Y6L
 | | Structure the ananain protease from Ananas comosus with a thiomethylated catalytic cysteine | | Descriptor: | Ananain, GLYCEROL, SULFATE ION | | Authors: | Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F. | | Deposit date: | 2020-02-26 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Sci Rep, 10, 2020
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6YCB
 | | Structure the ananain protease from Ananas comosus covalently bound to with the E64 inhibitor | | Descriptor: | Ananain, GLYCEROL, L(+)-TARTARIC ACID, ... | | Authors: | Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F. | | Deposit date: | 2020-03-18 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.257 Å) | | Cite: | Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Sci Rep, 10, 2020
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6YCE
 | | Structure the bromelain protease from Ananas comosus with a thiomethylated active cysteine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FBSB, ISOPROPYL ALCOHOL, ... | | Authors: | Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F. | | Deposit date: | 2020-03-18 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Sci Rep, 10, 2020
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6YYN
 | | Structure of Cathepsin S in complex with Compound 14 | | Descriptor: | CITRATE ANION, Cathepsin S, SULFATE ION, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYO
 | | Structure of Cathepsin S in complex with Compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine, CITRATE ANION, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYP
 | | Structure of Cathepsin S in complex with Compound 2 | | Descriptor: | 1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine, ACETATE ION, Cathepsin S, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYQ
 | | Structure of Cathepsin S in complex with Compound 3 | | Descriptor: | (6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine, Cathepsin S | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYR
 | | Structure of Cathepsin S in complex with Compound 20b | | Descriptor: | (2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide, 1,2-ETHANEDIOL, CITRATE ANION, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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3N3G
 | | 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important | | Descriptor: | (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine, 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile, Cathepsin S, ... | | Authors: | Fradera, X, Uitdehaag, J.C.M, van Zeeland, M. | | Deposit date: | 2010-05-20 | | Release date: | 2010-07-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important.
Bioorg.Med.Chem.Lett., 20, 2010
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3O1G
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3OF8
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3OF9
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3P5W
 | | Actinidin from Actinidia arguta planch (Sarusashi) | | Descriptor: | Actinidin, CADMIUM ION | | Authors: | Manickam, Y, Nirmal, N, Suzuki, A, Sugiyama, Y, Yamane, T, Devadasan, V, Sharma, A. | | Deposit date: | 2010-10-11 | | Release date: | 2010-11-03 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural analysis of actinidin and a comparison of cadmium and sulfur anomalous signals from actinidin crystals measured using in-house copper- and chromium-anode X-ray sources
Acta Crystallogr.,Sect.D, 66, 2010
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3P5X
 | | Actinidin from Actinidia arguta planch (Sarusashi) | | Descriptor: | Actinidin, CADMIUM ION | | Authors: | Manickam, Y, Nirmal, N, Suzuki, A, Sugiyama, Y, Yamane, T, Devadasan, V, Sharma, A. | | Deposit date: | 2010-10-11 | | Release date: | 2010-11-03 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural analysis of actinidin and a comparison of cadmium and sulfur anomalous signals from actinidin crystals measured using in-house copper- and chromium-anode X-ray sources
Acta Crystallogr.,Sect.D, 66, 2010
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3P5U
 | | Actinidin from Actinidia arguta planch (Sarusashi) | | Descriptor: | Actinidin, CADMIUM ION | | Authors: | Manickam, Y, Nirmal, N, Suzuki, A, Sugiyama, Y, Yamane, T, Devadasan, V, Sharma, A. | | Deposit date: | 2010-10-11 | | Release date: | 2010-11-03 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural analysis of actinidin and a comparison of cadmium and sulfur anomalous signals from actinidin crystals measured using in-house copper- and chromium-anode X-ray sources
Acta Crystallogr.,Sect.D, 66, 2010
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3OIS
 | | Crystal Structure Xylellain, a cysteine protease from Xylella fastidiosa | | Descriptor: | Cysteine protease, URIDINE-5'-DIPHOSPHATE | | Authors: | Leite, N.R, Faro, A.R, Oliva, M.A.V, Thiemann, O.H, Oliva, G. | | Deposit date: | 2010-08-19 | | Release date: | 2011-08-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The crystal structure of the cysteine protease Xylellain from Xylella fastidiosa reveals an intriguing activation mechanism.
Febs Lett., 587, 2013
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3OVX
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3P5V
 | | Actinidin from Actinidia arguta planch (Sarusashi) | | Descriptor: | Actinidin, CADMIUM ION | | Authors: | Manickam, Y, Nirmal, N, Suzuki, A, Sugiyama, Y, Yamane, T, Devadasan, V, Sharma, A. | | Deposit date: | 2010-10-11 | | Release date: | 2010-11-03 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural analysis of actinidin and a comparison of cadmium and sulfur anomalous signals from actinidin crystals measured using in-house copper- and chromium-anode X-ray sources
Acta Crystallogr.,Sect.D, 66, 2010
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3OVZ
 | | Cathepsin K in complex with a covalent inhibitor with a ketoamide warhead | | Descriptor: | Cathepsin K, N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide, SULFATE ION | | Authors: | Fradera, X, van Zeeland, M, Uitdehaag, J.C.M. | | Deposit date: | 2010-09-17 | | Release date: | 2010-12-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3MOR
 | | Crystal structure of Cathepsin B from Trypanosoma Brucei | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Cathepsin B-like cysteine protease, ... | | Authors: | Cupelli, K, Stehle, T. | | Deposit date: | 2010-04-23 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | In vivo protein crystallization opens new routes in structural biology.
Nat.Methods, 9, 2012
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3N4C
 | | 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors | | Descriptor: | (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine, Cathepsin S, DIMETHYL SULFOXIDE, ... | | Authors: | Fradera, X, Uitdehaag, J.C.M, van Zeeland, M. | | Deposit date: | 2010-05-21 | | Release date: | 2011-04-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3O0U
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3IV2
 | | Crystal structure of mature apo-Cathepsin L C25A mutant | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cathepsin L1, GLYCEROL, ... | | Authors: | Adams-Cioaba, M.A, Krupa, J.C, Mort, J.S, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J. | | Deposit date: | 2009-08-31 | | Release date: | 2010-03-23 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for the recognition and cleavage of histone H3 by cathepsin L.
Nat Commun, 2, 2011
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3IOQ
 | | Crystal structure of the Carica candamarcensis cysteine protease CMS1MS2 in complex with E-64. | | Descriptor: | 1,2-ETHANEDIOL, CMS1MS2, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, ... | | Authors: | Gomes, M.T.R, Teixeira, R.D, Salas, C.E, Nagem, R.A.P. | | Deposit date: | 2009-08-14 | | Release date: | 2010-02-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal structure of the Carica candamarcensis cysteine protease CMS1MS2 in complex with E-64
To be Published
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