7Z3T
 
 | | Crystal structure of apo human Cathepsin L | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | 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: | 2022-03-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7Z58
 | | 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
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5I4H
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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: | 2024-10-16 | | 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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6O2X
 | | Structure of cruzain bound to MMTS inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Cruzipain, PHOSPHATE ION | | Authors: | Silva, E.B, Dall, E, Ferreira, R.S, Brandstetter, H. | | Deposit date: | 2019-02-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.193 Å) | | Cite: | Cruzain structures: apocruzain and cruzain bound to S-methyl thiomethanesulfonate and implications for drug design.
Acta Crystallogr.,Sect.F, 75, 2019
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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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4HWY
 | | Trypanosoma brucei procathepsin B solved from 40 fs free-electron laser pulse data by serial femtosecond X-ray crystallography | | 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: | Redecke, L, Nass, K, DePonte, D.P, White, T.A, Rehders, D, Barty, A, Stellato, F, Liang, M, Barends, T.R.M, Boutet, S, Williams, G.W, Messerschmidt, M, Seibert, M.M, Aquila, A, Arnlund, D, Bajt, S, Barth, T, Bogan, M.J, Caleman, C, Chao, T.-C, Doak, R.B, Fleckenstein, H, Frank, M, Fromme, R, Galli, L, Grotjohann, I, Hunter, M.S, Johansson, L.C, Kassemeyer, S, Katona, G, Kirian, R.A, Koopmann, R, Kupitz, C, Lomb, L, Martin, A.V, Mogk, S, Neutze, R, Shoemann, R.L, Steinbrener, J, Timneanu, N, Wang, D, Weierstall, U, Zatsepin, N.A, Spence, J.C.H, Fromme, P, Schlichting, I, Duszenko, M, Betzel, C, Chapman, H. | | Deposit date: | 2012-11-09 | | Release date: | 2012-12-05 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Natively inhibited Trypanosoma brucei cathepsin B structure determined by using an X-ray laser.
Science, 339, 2013
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6OKJ
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5MAE
 | | CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-car boxylic acid (1-cyano-cyclopropyl)-amide | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L1, [4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-11-03 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket.
ChemMedChem, 12, 2017
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5MQY
 | | CATHEPSIN L IN COMPLEX WITH 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile | | Descriptor: | 1,2-ETHANEDIOL, 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile, Cathepsin L1 | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-12-21 | | Release date: | 2017-03-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors.
J. Med. Chem., 60, 2017
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5MBL
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5MBM
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6P4E
 | | Leishmania mexicana CPB in complex with an aza-nitrile inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name), ... | | Authors: | Ribeiro, J.F.R, Li, C, De Vita, D, Emsley, J, Montanari, C.A. | | Deposit date: | 2019-05-27 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | High Resolution X-Ray Crystal Structures of LmCPB2.8 Co-Crystalized with Dipeptidyl Aza-nitrile Inhibitor and Structure Activity Relationships
To Be Published
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6BKI
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5JA7
 | | Human cathepsin K mutant C25S in complex with the allosteric effector NSC94914 | | Descriptor: | ACETATE ION, Cathepsin K, GLYCEROL, ... | | Authors: | Novinec, M, Korenc, M, Lenarcic, B. | | Deposit date: | 2016-04-12 | | Release date: | 2016-11-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | An allosteric site enables fine-tuning of cathepsin K by diverse effectors.
FEBS Lett., 590, 2016
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6PAD
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4I07
 | | Structure of mature form of cathepsin B1 from Schistosoma mansoni | | Descriptor: | ACETATE ION, CHLORIDE ION, Cathepsin B-like peptidase (C01 family) | | Authors: | Rezacova, P, Jilkova, A, Brynda, J, Horn, M, Mares, M. | | Deposit date: | 2012-11-16 | | Release date: | 2014-02-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Activation route of the Schistosoma mansoni cathepsin B1 drug target: structural map with a glycosaminoglycan switch
Structure, 22, 2014
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6PXF
 | | Structure of human Cathepsin K with an ectosteric inhibitor at 1.85 Angstrom resolution | | Descriptor: | 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid, Cathepsin K | | Authors: | Law, S, Aguda, A.H, Nguyen, N.T, Brayer, G.D, Bromme, D. | | Deposit date: | 2019-07-25 | | Release date: | 2020-07-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of human Cathepsin K with an ectosteric inhibitor at 1.85 Angstrom resolution
To Be Published
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5MAJ
 | | CATHEPSIN L IN COMPLEX WITH 4-[cyclopentyl(imidazo[1,2-a]pyridin-2-ylmethyl)amino]-6-morpholino-1,3,5-triazine-2-carbonitrile | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L1, ~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-11-03 | | Release date: | 2017-01-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket.
ChemMedChem, 12, 2017
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4KLB
 | | Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 | | Descriptor: | 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide, Cruzipain | | Authors: | Fernandes, W.B, Montanari, C.A, Mckerrow, J.H. | | Deposit date: | 2013-05-07 | | Release date: | 2013-09-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay.
Plos Negl Trop Dis, 7, 2013
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6HGY
 | | CRYSTAL STRUCTURE OF CATHEPSIN K WITH N-DESMETHYL THALASSOSPIRAMIDE C | | Descriptor: | Cathepsin K, THALASSOSPIRAMIDE C | | Authors: | Zakarian, A, Buckman, B.O, Adler, M, Griessner, A, Blaesse, M. | | Deposit date: | 2018-08-23 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Total Synthesis of Covalent Cysteine Protease Inhibitor N-Desmethyl Thalassospiramide C and Crystallographic Evidence for Its Mode of Action.
Org.Lett., 21, 2019
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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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8HET
 | | Crystal structure of CTSL in complex with E64d | | Descriptor: | Procathepsin L, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | | Authors: | Wang, H, Shao, M, Sun, L, Yang, H. | | Deposit date: | 2022-11-08 | | Release date: | 2023-12-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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