1MS6
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![BU of 1ms6 by Molmil](/molmil-images/mine/1ms6) | Dipeptide Nitrile Inhibitor Bound to Cathepsin S. | Descriptor: | Cathepsin S, MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE | Authors: | Ward, Y.D, Thomson, D.S, Frye, L.L, Cywin, C.L, Morwick, T, Emmanuel, M.J, Zindell, R, McNeil, D, Bekkali, Y, Giradot, M, Hrapchak, M, DeTuri, M, Crane, K, White, D, Pav, S, Wang, Y, Hao, M.H, Grygon, C.A, Labadia, M.E, Freeman, D.M, Davidson, W, Hopkins, J.L, Brown, M.L, Spero, D.M. | Deposit date: | 2002-09-19 | Release date: | 2003-04-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and synthesis of dipeptide nitriles as reversible and potent Cathepsin S inhibitors J.Med.Chem., 45, 2002
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6UX6
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![BU of 6ux6 by Molmil](/molmil-images/mine/6ux6) | Cruzain covalently bound by a vinylsulfone compound | Descriptor: | Cruzipain, GLYCEROL, Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide | Authors: | Zhai, X, Tang, S, Chenna, B.C, Meek, T.D, Sacchettini, J.C. | Deposit date: | 2019-11-06 | Release date: | 2020-11-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Cruzain covalently bound by a vinylsulfone compound To Be Published
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6MIS
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![BU of 6mis by Molmil](/molmil-images/mine/6mis) | Native ananain in complex with E-64 | Descriptor: | Ananain, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE | Authors: | Yongqing, T, Wilmann, P.G, Pike, R.N, Wijeyewickrema, L.C. | Deposit date: | 2018-09-20 | Release date: | 2018-10-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Determination of the crystal structure and substrate specificity of ananain. Biochimie, 166, 2019
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6N3S
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![BU of 6n3s by Molmil](/molmil-images/mine/6n3s) | Crystal structure of apo-cruzain | Descriptor: | 1,2-ETHANEDIOL, Cruzipain, PHOSPHATE ION | Authors: | Silva, E.B, Dall, E, Rodrigues, F.T.G, Ferreira, R.S, Brandstetter, H. | Deposit date: | 2018-11-16 | 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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1GEC
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![BU of 1gec by Molmil](/molmil-images/mine/1gec) | GLYCYL ENDOPEPTIDASE-COMPLEX WITH BENZYLOXYCARBONYL-LEUCINE-VALINE-GLYCINE-METHYLENE COVALENTLY BOUND TO CYSTEINE 25 | Descriptor: | BENZYLOXYCARBONYL-LEUCINE-VALINE-GLYCINE-METHYLENE INHIBITOR, GLYCYL ENDOPEPTIDASE | Authors: | Ohara, B.P, Hemmings, A.M, Buttle, D.J, Pearl, L.H. | Deposit date: | 1995-05-25 | Release date: | 1995-12-07 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of glycyl endopeptidase from Carica papaya: a cysteine endopeptidase of unusual substrate specificity. Biochemistry, 34, 1995
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1GMY
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![BU of 1gmy by Molmil](/molmil-images/mine/1gmy) | Cathepsin B complexed with dipeptidyl nitrile inhibitor | Descriptor: | 2-AMINOETHANIMIDIC ACID, 3-METHYLPHENYLALANINE, CATHEPSIN B, ... | Authors: | Greenspan, P.D, Clark, K.L, Tommasi, R.A, Cowen, S.D, McQuire, L.W, Farley, D.L, van Duzer, J.H, Goldberg, R.L, Zhou, H, Du, Z, Fitt, J.J, Coppa, D.E, Fang, Z, Macchia, W, Zhu, L, Capparelli, M.P, Goldstein, R, Wigg, A.M, Doughty, J.R, Bohacek, R.S, Knap, A.K. | Deposit date: | 2001-09-25 | Release date: | 2002-09-19 | Last modified: | 2017-07-05 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of Dipeptidyl Nitriles as Potent and Selective Inhibitors of Cathepsin B Through Structure-Based Drug Design J.Med.Chem., 44, 2001
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1GLO
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![BU of 1glo by Molmil](/molmil-images/mine/1glo) | Crystal Structure of Cys25Ser mutant of human cathepsin S | Descriptor: | CATHEPSIN S | Authors: | Turkenburg, J.P, Lamers, M.B.A.C, Brzozowski, A.M, Wright, L.M, Hubbard, R.E, Sturt, S.L, Williams, D.H. | Deposit date: | 2001-08-31 | Release date: | 2002-08-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of a Cys25->Ser Mutant of Human Cathepsin Cathepsin S Acta Crystallogr.,Sect.D, 58, 2002
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5I4H
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![BU of 5i4h by Molmil](/molmil-images/mine/5i4h) | |
6O2X
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![BU of 6o2x by Molmil](/molmil-images/mine/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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6X44
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![BU of 6x44 by Molmil](/molmil-images/mine/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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6X42
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![BU of 6x42 by Molmil](/molmil-images/mine/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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8CC2
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![BU of 8cc2 by Molmil](/molmil-images/mine/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 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Cathepsin B1 from Schistosoma mansoni in complex with gallinamide A To Be Published
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8CCU
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![BU of 8ccu by Molmil](/molmil-images/mine/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 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Cathepsin B1 from Schistosoma mansoni in complex with gallinamide analog 1 To Be Published
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5J94
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![BU of 5j94 by Molmil](/molmil-images/mine/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
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![BU of 5jh3 by Molmil](/molmil-images/mine/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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5F02
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![BU of 5f02 by Molmil](/molmil-images/mine/5f02) | 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-carboxylic acid (1-cyano-cyclopropyl)-amide | Descriptor: | (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, Cathepsin L1, GLYCEROL | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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8B4T
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![BU of 8b4t by Molmil](/molmil-images/mine/8b4t) | |
8B5F
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![BU of 8b5f by Molmil](/molmil-images/mine/8b5f) | |
2R9O
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![BU of 2r9o by Molmil](/molmil-images/mine/2r9o) | Cathepsin S complexed with Compound 8 | Descriptor: | Cathepsin S, N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | Authors: | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | Deposit date: | 2007-09-13 | Release date: | 2007-12-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation to be published
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2R9N
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![BU of 2r9n by Molmil](/molmil-images/mine/2r9n) | Cathepsin S complexed with Compound 26 | Descriptor: | Cathepsin S, N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | Authors: | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | Deposit date: | 2007-09-13 | Release date: | 2007-12-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation to be published
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4W5B
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![BU of 4w5b by Molmil](/molmil-images/mine/4w5b) | |
8C77
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![BU of 8c77 by Molmil](/molmil-images/mine/8c77) | Human cathepsin L after reaction with the thiocarbazate inhibitor CID 16725315 | Descriptor: | 1,2-ETHANEDIOL, 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: | 2023-01-12 | Release date: | 2023-01-25 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors. J.Med.Chem., 67, 2024
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4X6H
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![BU of 4x6h by Molmil](/molmil-images/mine/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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8C3D
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![BU of 8c3d by Molmil](/molmil-images/mine/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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4X6J
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![BU of 4x6j by Molmil](/molmil-images/mine/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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