4X6I
 
 | | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | | Descriptor: | 2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide, Cathepsin K, SULFATE ION | | Authors: | Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M. | | Deposit date: | 2014-12-08 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
J.Med.Chem., 58, 2015
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7QBM
 | | Structure of the activation intermediate of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602 | | Descriptor: | ACETATE ION, Cathepsin K, MAGNESIUM ION, ... | | Authors: | Benysek, J, Busa, M, Mares, M. | | Deposit date: | 2021-11-19 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes.
J Enzyme Inhib Med Chem, 37, 2022
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6QM0
 | | Cathepsin-K in complex with amino-oxaazabicyclo[3.3.0]octanyl containing inhibitor | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Cathepsin K, ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide | | Authors: | Derbyshire, D.J. | | Deposit date: | 2019-02-01 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K.
To Be Published
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7QBO
 | | Structure of the activation intermediate of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 | | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Benysek, J, Busa, M, Mares, M. | | Deposit date: | 2021-11-19 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes.
J Enzyme Inhib Med Chem, 37, 2022
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5Z5O
 | | Structure of Pycnonodysostosis disease related I249T mutant of human cathepsin K | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Biswas, S, Roy, S. | | Deposit date: | 2018-01-19 | | Release date: | 2018-09-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Not all pycnodysostosis-related mutants of human cathepsin K are inactive - crystal structure and biochemical studies of an active mutant I249T.
FEBS J., 285, 2018
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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
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1VSN
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6QLW
 | | Cathepsin-K in complex with MIV-710 | | Descriptor: | CHLORIDE ION, Cathepsin K, SODIUM ION, ... | | Authors: | Derbyshire, D.J. | | Deposit date: | 2019-02-01 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K.
To Be Published
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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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7QBL
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2BDL
 | | Cathepsin K complexed with a pyrrolidine ketoamide-based inhibitor | | Descriptor: | (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE, Cathepsin K | | Authors: | Shewchuk, L.M. | | Deposit date: | 2005-10-20 | | Release date: | 2006-03-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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4YV8
 | | Crystal structure of cathepsin K bound to the covalent inhibitor lichostatinal | | Descriptor: | Cathepsin K, Lichostatinal, SULFATE ION | | Authors: | Aguda, A.H, Nguyen, N.T, Bromme, D, Brayer, G.D. | | Deposit date: | 2015-03-19 | | Release date: | 2016-05-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Affinity Crystallography: A New Approach to Extracting High-Affinity Enzyme Inhibitors from Natural Extracts.
J.Nat.Prod., 79, 2016
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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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3KWB
 | | Structure of CatK covalently bound to a dioxo-triazine inhibitor | | Descriptor: | 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile, Cathepsin K | | Authors: | Uitdehaag, J.C.M, van Zeeland, M. | | Deposit date: | 2009-12-01 | | Release date: | 2010-04-07 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Dioxo-triazines as a novel series of cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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3OVZ
 | | Cathepsin K in complex with a covalent inhibitor with a ketoamide warhead | | Descriptor: | Cathepsin K, N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide, SULFATE ION | | Authors: | Fradera, X, van Zeeland, M, Uitdehaag, J.C.M. | | Deposit date: | 2010-09-17 | | Release date: | 2010-12-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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4N8W
 | | cathepsin K - chondroitin sulfate complex | | Descriptor: | 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-beta-D-glucopyranuronic acid, Cathepsin K | | Authors: | Aguda, A.H, Nguyen, N.T, Bromme, D, Brayer, G.D. | | Deposit date: | 2013-10-18 | | Release date: | 2014-11-26 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structural basis of collagen fiber degradation by cathepsin K.
Proc.Natl.Acad.Sci.USA, 111, 2014
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6QLX
 | | Cathepsin-K in complex with fluoro-oxa-azabicyclo[3.3.0]octanyl containing inhibitor | | Descriptor: | Cathepsin K, ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide | | Authors: | Derbyshire, D.J. | | Deposit date: | 2019-02-01 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K.
To Be Published
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1Q6K
 | | Cathepsin K complexed with t-butyl(1S)-1-cyclohexyl-2-oxoethylcarbamate | | Descriptor: | Cathepsin K, SULFATE ION, TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE | | Authors: | Catalano, J.G, Deaton, D.N, Furfine, E.S, Hassell, A.M, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M, Willard, D.H, Wright, L.L. | | Deposit date: | 2003-08-13 | | Release date: | 2004-03-16 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Exploration of the P1 SAR of aldehyde cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
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1U9X
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1AYU
 | | CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC BISCARBOHYDRAZIDE INHIBITOR | | Descriptor: | 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE, CATHEPSIN K | | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | | Deposit date: | 1997-11-10 | | Release date: | 1998-11-25 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design of potent and selective human cathepsin K inhibitors that span the active site.
Proc.Natl.Acad.Sci.USA, 94, 1997
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1U9V
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1ATK
 | | CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH THE COVALENT INHIBITOR E-64 | | Descriptor: | CATHEPSIN K, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE | | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | | Deposit date: | 1996-12-19 | | Release date: | 1998-02-04 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of human osteoclast cathepsin K complex with E-64.
Nat.Struct.Biol., 4, 1997
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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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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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3H7D
 | | The crystal structure of the cathepsin K Variant M5 in complex with chondroitin-4-sulfate | | Descriptor: | 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-beta-D-glucopyranuronic acid, CALCIUM ION, Cathepsin K, ... | | Authors: | Cherney, M.M, Kienetz, M, Bromme, D, James, M.N.G. | | Deposit date: | 2009-04-24 | | Release date: | 2010-04-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.242 Å) | | Cite: | Structure-activity analysis of cathepsin K/chondroitin 4-sulfate interactions.
J.Biol.Chem., 286, 2011
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