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PDB: 69 件
4X6H
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BU of 4x6h by Molmil
Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
分子名称: 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide, 4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide, Cathepsin K, ...
著者Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M.
登録日2014-12-08
公開日2015-09-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
J.Med.Chem., 58, 2015
5TDI
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BU of 5tdi by Molmil
Crystal structure of Cathepsin K with a covalently-linked inhibitor at 1.4 Angstrom resolution.
分子名称: 4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl }-L-leucinamide, Cathepsin K
著者Law, S, Aguda, A, Nguyen, N, Brayer, G, Bromme, D.
登録日2016-09-19
公開日2017-01-25
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Identification of mouse cathepsin K structural elements that regulate the potency of odanacatib.
Biochem. J., 474, 2017
6ASH
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BU of 6ash by Molmil
Crystal structure of human Cathepsin K with a non-active site inhibitor at 1.42 Angstrom resolution
分子名称: 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid, Cathepsin K
著者Law, S, Aguda, A, Nguyen, N, Brayer, G, Bromme, D.
登録日2017-08-24
公開日2018-08-29
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.423 Å)
主引用文献Crystal structure of human Cathepsin K with a non-active site inhibitor at 1.42 Angstrom resolution.
To Be Published
3KWZ
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BU of 3kwz by Molmil
Cathepsin K in complex with a non-selective 2-cyano-pyrimidine inhibitor
分子名称: 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile, Cathepsin K, SULFATE ION
著者Fradera, X, Uitdehaag, J.C.M, van Zeeland, M.
登録日2009-12-02
公開日2010-03-02
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
6QLM
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BU of 6qlm by Molmil
Cathepsin-K in complex with MIV-701
分子名称: (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Cathepsin K, GLYCEROL, ...
著者Derbyshire, D.J.
登録日2019-02-01
公開日2020-02-19
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K.
To Be Published
3KX1
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BU of 3kx1 by Molmil
Cathepsin K in complex with a selective 2-cyano-pyrimidine inhibitor
分子名称: 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile, Cathepsin K, SULFATE ION
著者Fradera, X, Uitdehaag, J.C.M, van Zeeland, M.
登録日2009-12-02
公開日2010-03-02
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
7QBN
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BU of 7qbn by Molmil
Structure of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303
分子名称: (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ...
著者Benysek, J, Busa, M, Mares, M.
登録日2021-11-19
公開日2022-01-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献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
4X6J
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BU of 4x6j by Molmil
Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
分子名称: 2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide, CHLORIDE ION, Cathepsin K, ...
著者Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M.
登録日2014-12-08
公開日2015-09-09
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
J.Med.Chem., 58, 2015
5JA7
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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
5TUN
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BU of 5tun by Molmil
Crystal structure of uninhibited human Cathepsin K at 1.62 Angstrom resolution
分子名称: Cathepsin K
著者Aguda, A.H, Kruglyak, N, Nguyen, N.T, Law, S, Bromme, D, Brayer, G.D.
登録日2016-11-06
公開日2017-01-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Identification of mouse cathepsin K structural elements that regulate the potency of odanacatib.
Biochem. J., 474, 2017
4DMY
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BU of 4dmy by Molmil
Cathepsin K inhibitor
分子名称: (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide, Cathepsin K, GLYCEROL, ...
著者Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M.
登録日2012-02-08
公開日2012-07-11
最終更新日2018-01-24
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
3O1G
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BU of 3o1g by Molmil
Cathepsin K covalently bound to a 2-cyano pyrimidine inhibitor with a benzyl P3 group.
分子名称: Cathepsin K, N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide, SULFATE ION
著者Fradera, X, van Zeeland, M, Uitdehaag, J.C.M.
登録日2010-07-21
公開日2010-10-06
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG.
Bioorg.Med.Chem.Lett., 20, 2010
6QBS
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BU of 6qbs by Molmil
The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K
分子名称: (2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide, CALCIUM ION, CHLORIDE ION, ...
著者Mons, E, Jansen, I.D.C, Loboda, J, van Doodewaerd, B.R, Verdoes, M, van Boeckel, C.A.A, van Veelen, P.A, Turk, B, Turk, D, Hermans, J, Ovaa, H.
登録日2018-12-21
公開日2019-02-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K.
J. Am. Chem. Soc., 141, 2019
4DMX
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BU of 4dmx by Molmil
Cathepsin K inhibitor
分子名称: (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide, Cathepsin K, GLYCEROL
著者Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M.
登録日2012-02-08
公開日2012-07-11
最終更新日2018-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
7NXM
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BU of 7nxm by Molmil
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
1TU6
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BU of 1tu6 by Molmil
Cathepsin K complexed with a ketoamide inhibitor
分子名称: Cathepsin K, SULFATE ION, [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE
著者Barrett, D.G, Catalano, J.G, Deaton, D.N, Hassell, A.M, Long, S.T, Miller, A.B, Miller, L.R, Shewchuk, L.M, Wells-Knecht, K.J, Wright, L.L.
登録日2004-06-24
公開日2004-09-21
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Potent and selective P2-P3 ketoamide inhibitors of cathepsin K with improved pharmacokinetic properties via favorable P1', P1, and/or P3 substitutions
BIOORG.MED.CHEM.LETT., 14, 2004
5JH3
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Human cathepsin K mutant C25S
分子名称: ACETATE ION, CHLORIDE ION, Cathepsin K, ...
著者Novinec, M, Korenc, M, Lenarcic, B.
登録日2016-04-20
公開日2016-11-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献An allosteric site enables fine-tuning of cathepsin K by diverse effectors.
FEBS Lett., 590, 2016
6QL8
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Cathepsin-K in complex with MIV-711
分子名称: Cathepsin K, NITRATE ION, ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-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-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
著者Derbyshire, D.J.
登録日2019-01-31
公開日2020-02-19
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K.
To Be Published
3O0U
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BU of 3o0u by Molmil
Cathepsin K covalently bound to a cyano-pyrimidine inhibitor with improved selectivity over hERG
分子名称: 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide, Cathepsin K
著者Fradera, X, van Zeeland, M, Uitdehaag, J.C.M.
登録日2010-07-20
公開日2011-03-30
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG.
Bioorg.Med.Chem.Lett., 20, 2010
7NXL
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BU of 7nxl by Molmil
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
1MEM
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BU of 1mem by Molmil
Crystal structure of Cathepsin K complexed with a potent vinyl sulfone inhibitor
分子名称: Cathepsin K, N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide
著者Mcgrath, M.E.
登録日1997-01-08
公開日1998-01-14
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structure of human cathepsin K complexed with a potent inhibitor.
Nat.Struct.Biol., 4, 1997
4YVA
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BU of 4yva by Molmil
Cathepsin K co-crystallized with actinomycetes extract
分子名称: Cathepsin K, SULFATE ION
著者Aguda, A.H, Nguyen, N.T, Bromme, D, Brayer, G.D.
登録日2015-03-19
公開日2016-05-04
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Affinity Crystallography: A New Approach to Extracting High-Affinity Enzyme Inhibitors from Natural Extracts.
J.Nat.Prod., 79, 2016
3C9E
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BU of 3c9e by Molmil
Crystal structure of the cathepsin K : chondroitin sulfate complex.
分子名称: 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, ...
著者Kienetz, M, Cherney, M.M, James, M.N.G, Bromme, D.
登録日2008-02-15
公開日2008-08-26
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The crystal and molecular structures of a cathepsin K:chondroitin sulfate complex.
J.Mol.Biol., 383, 2008
3KW9
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BU of 3kw9 by Molmil
X-ray structure of Cathepsin K covalently bound to a triazine ligand
分子名称: 4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile, Cathepsin K, trifluoroacetic acid
著者Uitdehaag, J.C.M, van Zeeland, M.
登録日2009-12-01
公開日2010-03-02
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
6PXF
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BU of 6pxf by Molmil
Structure of human Cathepsin K with an ectosteric inhibitor at 1.85 Angstrom resolution
分子名称: 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid, Cathepsin K
著者Law, S, Aguda, A.H, Nguyen, N.T, Brayer, G.D, Bromme, D.
登録日2019-07-25
公開日2020-07-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structure of human Cathepsin K with an ectosteric inhibitor at 1.85 Angstrom resolution
To Be Published

 

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