4W5C
 
 | | Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide). | | 分子名称: | 4,6-difluoro-1,3-benzothiazol-2-amine, Cruzipain, N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide, ... | | 著者 | Tochowicz, A, McKerrow, J.H, Craik, C.S. | | 登録日 | 2014-08-17 | | 公開日 | 2015-04-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3.27 Å) | | 主引用文献 | Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease.
To Be Published
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9PAP
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5FPW
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5JA7
 | | Human cathepsin K mutant C25S in complex with the allosteric effector NSC94914 | | 分子名称: | ACETATE ION, Cathepsin K, GLYCEROL, ... | | 著者 | Novinec, M, Korenc, M, Lenarcic, B. | | 登録日 | 2016-04-12 | | 公開日 | 2016-11-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | An allosteric site enables fine-tuning of cathepsin K by diverse effectors.
FEBS Lett., 590, 2016
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5PAD
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4KLB
 | | Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 | | 分子名称: | 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide, Cruzipain | | 著者 | Fernandes, W.B, Montanari, C.A, Mckerrow, J.H. | | 登録日 | 2013-05-07 | | 公開日 | 2013-09-18 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | | 主引用文献 | 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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4XUI
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7JUJ
 | | Cruzain bound to Gallinamide inhibitor | | 分子名称: | Cruzipain, POTASSIUM ION, gallinamide A, ... | | 著者 | Silva, E.B, Sharma, V, Alvarez, L.H, Gerwick, W.H, McKerrow, J.H, Podust, L.M. | | 登録日 | 2020-08-19 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
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7S18
 | | Crystal structure of cruzain with gallinamide analog from 2-biaryl series | | 分子名称: | Cruzipain, N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide | | 著者 | Sharma, V, Podust, L.M. | | 登録日 | 2021-09-01 | | 公開日 | 2022-03-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
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7S19
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8QKB
 | | Crystal structure of human cathepsin L in complex with the vinyl sulfone inhibitor K777 | | 分子名称: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | 著者 | 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. | | 登録日 | 2023-09-14 | | 公開日 | 2023-09-27 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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1F29
 | | CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (I) | | 分子名称: | 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE, CRUZAIN | | 著者 | Brinen, L.S, Hansell, E, Roush, W.R, McKerrow, J.H, Fletterick, R.J. | | 登録日 | 2000-05-23 | | 公開日 | 2000-07-26 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | A target within the target: probing cruzain's P1' site to define structural determinants for the Chagas' disease protease.
Structure Fold.Des., 8, 2000
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1FH0
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2R6N
 | | Crystal structure of a pyrrolopyrimidine inhibitor in complex with human Cathepsin K | | 分子名称: | 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine, Cathepsin K | | 著者 | Cowan-Jacob, S.W, Ramage, P, Mathis, B, Geisse, S. | | 登録日 | 2007-09-06 | | 公開日 | 2007-11-06 | | 最終更新日 | 2017-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Novel scaffold for cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2R9M
 | | Cathepsin S complexed with Compound 15 | | 分子名称: | Cathepsin S, N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | | 著者 | 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. | | 登録日 | 2007-09-13 | | 公開日 | 2007-12-18 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | 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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7Z3T
 | | Crystal structure of apo human Cathepsin L | | 分子名称: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | 著者 | 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. | | 登録日 | 2022-03-02 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, Calpeptin, Cathepsin L, ... | | 著者 | 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. | | 登録日 | 2022-03-08 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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8UAC
 | | CATHEPSIN L IN COMPLEX WITH AC1115 | | 分子名称: | Cathepsin L, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide | | 著者 | Chao, A, DuPrez, K.T, Han, F.Q. | | 登録日 | 2023-09-20 | | 公開日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | CATHEPSIN L IN COMPLEX WITH AC1115
To be Published
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7NXL
 | | Structure of human cathepsin K in complex with the acrylamide inhibitor Gu3110 | | 分子名称: | Cathepsin K, SULFATE ION, tert-butyl (1-((4-(dibenzylamino)-4-oxobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate | | 著者 | Busa, M, Benysek, J, Lemke, C, Gutschow, M, Mares, M. | | 登録日 | 2021-03-18 | | 公開日 | 2021-09-08 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | An Activity-Based Probe for Cathepsin K Imaging with Excellent Potency and Selectivity.
J.Med.Chem., 64, 2021
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7NXM
 | | Structure of human cathepsin K in complex with the selective activity-based probe Gu3416 | | 分子名称: | Cathepsin K, N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide, SULFATE ION | | 著者 | Busa, M, Benysek, J, Lemke, C, Gutschow, M, Mares, M. | | 登録日 | 2021-03-18 | | 公開日 | 2021-09-08 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | An Activity-Based Probe for Cathepsin K Imaging with Excellent Potency and Selectivity.
J.Med.Chem., 64, 2021
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3BPF
 | | Crystal Structure of Falcipain-2 with Its inhibitor, E64 | | 分子名称: | Cysteine protease falcipain-2, GLYCEROL, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE | | 著者 | kerr, I.D, Lee, J.H, Brinen, L.S. | | 登録日 | 2007-12-18 | | 公開日 | 2008-12-30 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structures of falcipain-2 and falcipain-3 bound to small molecule inhibitors: implications for substrate specificity.
J.Med.Chem., 52, 2009
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8CD9
 | | Cathepsin B1 from Schistosoma mansoni in complex with gallinamide analog 6 | | 分子名称: | 1,2-ETHANEDIOL, Cathepsin B-like peptidase (C01 family), SODIUM ION, ... | | 著者 | Rubesova, P, Brynda, J, Fanfrlik, J, Gerwick, W.H, Mares, M. | | 登録日 | 2023-01-30 | | 公開日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Cathepsin B1 from Schistosoma mansoni in complex with gallinamide analog 6
To Be Published
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1MEG
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3BWK
 | | Crystal Structure of Falcipain-3 with Its inhibitor, K11017 | | 分子名称: | Cysteine protease falcipain-3, N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide, SULFATE ION | | 著者 | Kerr, I, Lee, J.H, Brinen, L.S. | | 登録日 | 2008-01-09 | | 公開日 | 2009-01-20 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | | 主引用文献 | Vinyl sulfones as antiparasitic agents and a structural basis for drug design.
J.Biol.Chem., 284, 2009
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1MEM
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