7JUJ
 
 | | Cruzain bound to Gallinamide inhibitor | | Descriptor: | Cruzipain, POTASSIUM ION, gallinamide A, ... | | Authors: | Silva, E.B, Sharma, V, Alvarez, L.H, Gerwick, W.H, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2020-08-19 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
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7NXM
 | | Structure of human cathepsin K in complex with the selective activity-based probe Gu3416 | | Descriptor: | Cathepsin K, N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide, SULFATE ION | | Authors: | Busa, M, Benysek, J, Lemke, C, Gutschow, M, Mares, M. | | Deposit date: | 2021-03-18 | | Release date: | 2021-09-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | An Activity-Based Probe for Cathepsin K Imaging with Excellent Potency and Selectivity.
J.Med.Chem., 64, 2021
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7NXL
 | | Structure of human cathepsin K in complex with the acrylamide inhibitor Gu3110 | | Descriptor: | Cathepsin K, SULFATE ION, tert-butyl (1-((4-(dibenzylamino)-4-oxobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate | | Authors: | Busa, M, Benysek, J, Lemke, C, Gutschow, M, Mares, M. | | Deposit date: | 2021-03-18 | | Release date: | 2021-09-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An Activity-Based Probe for Cathepsin K Imaging with Excellent Potency and Selectivity.
J.Med.Chem., 64, 2021
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8C3D
 | | Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections | | Descriptor: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, CALCIUM ION, Cathepsin K | | Authors: | Loboda, J, Karnicar, K, Lindic, N, Usenik, A, Lieske, J, Meents, A, Guenther, S, Reinke, P.Y.A, Falke, S, Ewert, W, Turk, D. | | Deposit date: | 2022-12-23 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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2ACT
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8CCU
 | | Cathepsin B1 from Schistosoma mansoni in complex with gallinamide analog 1 | | Descriptor: | Cathepsin B-like peptidase (C01 family), SODIUM ION, [(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate | | Authors: | Rubesova, P, Brynda, J, Gerwick, W.H, Mares, M. | | Deposit date: | 2023-01-27 | | Release date: | 2024-02-07 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis.
Acs Infect Dis., 10, 2024
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8CC2
 | | Cathepsin B1 from Schistosoma mansoni in complex with gallinamide A | | Descriptor: | Cathepsin B-like peptidase (C01 family), SODIUM ION, gallinamide A, ... | | Authors: | Rubesova, P, Brynda, J, Mares, M, Gerwick, W.H. | | Deposit date: | 2023-01-26 | | Release date: | 2024-02-07 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis.
Acs Infect Dis., 10, 2024
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6X44
 | | High Resolution Crystal Structure Analysis of SERA5 proenzyme from plasmodium falciparum | | Descriptor: | DI(HYDROXYETHYL)ETHER, Serine repeat antigen 5 | | Authors: | Clarke, O.B, Smith, N.A, Lee, M, Smith, B.J. | | Deposit date: | 2020-05-22 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.19733953 Å) | | Cite: | Structure of the Plasmodium falciparum PfSERA5 pseudo-zymogen.
Protein Sci., 29, 2020
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2ATO
 | | Crystal structure of Human Cathepsin K in complex with myocrisin | | Descriptor: | (S)-(1,2-DICARBOXYETHYLTHIO)GOLD, Cathepsin K, SULFATE ION | | Authors: | Weidauer, E, Yasuda, Y, Biswal, B.K, Kerr, L.D, Cherney, M.M, Gordon, R.E, James, M.N.G, Bromme, D. | | Deposit date: | 2005-08-25 | | Release date: | 2006-08-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Effects of disease-modifying anti-rheumatic drugs (DMARDs) on the activities of rheumatoid arthritis-associated cathepsins K and S.
Biol.Chem., 388, 2007
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2B1N
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6X42
 | | High Resolution Crystal Structure Analysis of SERA5E from plasmodium falciparum | | Descriptor: | 1,2-ETHANEDIOL, 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, CALCIUM ION, ... | | Authors: | Clarke, O.B, Smith, N.A, Lee, M, Smith, B.J. | | Deposit date: | 2020-05-21 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure of the Plasmodium falciparum PfSERA5 pseudo-zymogen.
Protein Sci., 29, 2020
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5I4H
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6BKI
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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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5J94
 | | Human cathepsin K mutant C25S in complex with the allosteric effector NSC13345 | | Descriptor: | 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid, Cathepsin K, SULFATE ION | | Authors: | Novinec, M, Korenc, M, Lenarcic, B, Baici, A. | | Deposit date: | 2016-04-08 | | Release date: | 2016-04-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.22002459 Å) | | Cite: | A novel allosteric mechanism in the cysteine peptidase cathepsin K discovered by computational methods.
Nat Commun, 5, 2014
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5JH3
 | | Human cathepsin K mutant C25S | | Descriptor: | ACETATE ION, CHLORIDE ION, Cathepsin K, ... | | Authors: | Novinec, M, Korenc, M, Lenarcic, B. | | Deposit date: | 2016-04-20 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | An allosteric site enables fine-tuning of cathepsin K by diverse effectors.
FEBS Lett., 590, 2016
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6ASH
 | | Crystal structure of human Cathepsin K with a non-active site inhibitor at 1.42 Angstrom resolution | | Descriptor: | 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid, Cathepsin K | | Authors: | Law, S, Aguda, A, Nguyen, N, Brayer, G, Bromme, D. | | Deposit date: | 2017-08-24 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.423 Å) | | Cite: | Crystal structure of human Cathepsin K with a non-active site inhibitor at 1.42 Angstrom resolution.
To Be Published
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6AY2
 | | Structure of CathB with covalently linked Compound 28 | | Descriptor: | Cathepsin B, N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide | | Authors: | Kiefer, J.R, Steinbacher, S. | | Deposit date: | 2017-09-07 | | Release date: | 2017-12-27 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Peptidomimetic Antibody-Drug Conjugate Linkers with Enhanced Protease Specificity.
J. Med. Chem., 61, 2018
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7E3F
 | | Crystal structure of Trypanosoma brucei cathepsin B Y217C/S275C mutant | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cysteine peptidase C (CPC), beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Abe, S, Pham, T.T, Negishi, H, Yamashita, K, Hirata, K, Ueno, T. | | Deposit date: | 2021-02-08 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Design of an In-Cell Protein Crystal for the Environmentally Responsive Construction of a Supramolecular Filament.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7E3G
 | | Crystal structure of Trypanosoma brucei cathepsin B R91C/T223C mutant in the living cell | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cysteine peptidase C (CPC), beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Abe, S, Pham, T.T, Negishi, H, Yamashita, K, Hirata, K, Ueno, T. | | Deposit date: | 2021-02-08 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.86 Å) | | Cite: | Design of an In-Cell Protein Crystal for the Environmentally Responsive Construction of a Supramolecular Filament.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7E3E
 | | Crystal structure of Trypanosoma brucei cathepsin B R91C/T223C mutant | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cysteine peptidase C (CPC), beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Abe, S, Pham, T.T, Negishi, H, Yamashita, K, Hirata, K, Ueno, T. | | Deposit date: | 2021-02-08 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of an In-Cell Protein Crystal for the Environmentally Responsive Construction of a Supramolecular Filament.
Angew.Chem.Int.Ed.Engl., 60, 2021
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4W5B
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4QH6
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4X6H
 | | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | | Descriptor: | 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide, 4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide, Cathepsin K, ... | | Authors: | Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M. | | Deposit date: | 2014-12-08 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
J.Med.Chem., 58, 2015
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4X6J
 | | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | | Descriptor: | 2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide, CHLORIDE ION, Cathepsin K, ... | | Authors: | Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M. | | Deposit date: | 2014-12-08 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
J.Med.Chem., 58, 2015
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