1MS6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
2GHU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ghu by Molmil](/molmil-images/mine/2ghu) | Crystal structure of falcipain-2 from Plasmodium falciparum | Descriptor: | falcipain 2 | Authors: | Hogg, T, Nagarajan, K, Schmidt, C.L, Hilgenfeld, R. | Deposit date: | 2006-03-27 | Release date: | 2006-06-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural and Functional Characterization of Falcipain-2, a Hemoglobinase from the Malarial Parasite Plasmodium falciparum. J.Biol.Chem., 281, 2006
|
|
2G6D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2g6d by Molmil](/molmil-images/mine/2g6d) | Human cathepsin S mutant with vinyl sulfone inhibitor CRA-14009 | Descriptor: | N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLINE-4-CARBOXAMIDE, cathepsin S | Authors: | Somoza, J.R. | Deposit date: | 2006-02-24 | Release date: | 2006-04-04 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Human cathepsin S mutant with vinyl sulfone inhibitor CRA-14009 To be Published
|
|
6MIS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6N3S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6X44
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
7NXM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nxm by Molmil](/molmil-images/mine/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
|
|
7NXL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nxl by Molmil](/molmil-images/mine/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
|
|
6X42
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6O2X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
2R6N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2r6n by Molmil](/molmil-images/mine/2r6n) | Crystal structure of a pyrrolopyrimidine inhibitor in complex with human Cathepsin K | Descriptor: | 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine, Cathepsin K | Authors: | Cowan-Jacob, S.W, Ramage, P, Mathis, B, Geisse, S. | Deposit date: | 2007-09-06 | Release date: | 2007-11-06 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Novel scaffold for cathepsin K inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
|
|
2R9M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2r9m by Molmil](/molmil-images/mine/2r9m) | Cathepsin S complexed with Compound 15 | Descriptor: | Cathepsin S, N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-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 (1.97 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
|
|
2R9O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
2R9N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
7E3F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e3f by Molmil](/molmil-images/mine/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
|
|
7E3G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e3g by Molmil](/molmil-images/mine/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
|
|
7E3E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e3e by Molmil](/molmil-images/mine/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
|
|
5J94
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
5F02
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
5JH3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
7EI0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ei0 by Molmil](/molmil-images/mine/7ei0) | Crystal structure of falcipain 2 from 3D7 strain | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Cysteine proteinase falcipain 2a, ... | Authors: | Chakraborty, S, Biswas, S. | Deposit date: | 2021-03-30 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | New insights of falcipain 2 structure from Plasmodium falciparum 3D7 strain. Biochem.Biophys.Res.Commun., 590, 2022
|
|
4QH6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qh6 by Molmil](/molmil-images/mine/4qh6) | |
5JA7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ja7 by Molmil](/molmil-images/mine/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: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | An allosteric site enables fine-tuning of cathepsin K by diverse effectors. FEBS Lett., 590, 2016
|
|
5FPW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5fpw by Molmil](/molmil-images/mine/5fpw) | |
4AXL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4axl by Molmil](/molmil-images/mine/4axl) | HUMAN CATHEPSIN L APO FORM WITH ZN | Descriptor: | ACETATE ION, CATHEPSIN L1, GLYCEROL, ... | Authors: | Banner, D.W, Benz, J. | Deposit date: | 2012-06-13 | Release date: | 2013-05-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Optimization of Triazine Nitriles as Rhodesain Inhibitors: Structure-Activity Relationships, Bioisosteric Imidazopyridine Nitriles, and X-Ray Crystal Structure Analysis with Human Cathepsin L Chemmedchem, 8, 2013
|
|