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2PNS
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BU of 2pns by Molmil
1.9 Angstrom resolution crystal structure of a plant cysteine protease Ervatamin-C refinement with cDNA derived amino acid sequence
分子名称: Ervatamin-C, a papain-like plant cysteine protease, PHOSPHATE ION, ...
著者Ghosh, R, Guha Thakurta, P, Biswas, S, Chakrabarti, C, Dattagupta, J.K.
登録日2007-04-25
公開日2007-06-19
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A thermostable cysteine protease precursor from a tropical plant contains an unusual C-terminal propeptide: cDNA cloning, sequence comparison and molecular modeling studies.
Biochem.Biophys.Res.Commun., 362, 2007
3MOR
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BU of 3mor by Molmil
Crystal structure of Cathepsin B from Trypanosoma Brucei
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Cathepsin B-like cysteine protease, ...
著者Cupelli, K, Stehle, T.
登録日2010-04-23
公開日2011-11-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献In vivo protein crystallization opens new routes in structural biology.
Nat.Methods, 9, 2012
3KWB
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BU of 3kwb by Molmil
Structure of CatK covalently bound to a dioxo-triazine inhibitor
分子名称: 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
著者Uitdehaag, J.C.M, van Zeeland, M.
登録日2009-12-01
公開日2010-04-07
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Dioxo-triazines as a novel series of cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3N3G
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BU of 3n3g by Molmil
4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important
分子名称: (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine, 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile, Cathepsin S, ...
著者Fradera, X, Uitdehaag, J.C.M, van Zeeland, M.
登録日2010-05-20
公開日2010-07-14
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important.
Bioorg.Med.Chem.Lett., 20, 2010
3KKU
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BU of 3kku by Molmil
Cruzain in complex with a non-covalent ligand
分子名称: 1,2-ETHANEDIOL, Cruzipain, N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide, ...
著者Ferreira, R.S, Eidam, O, Shoichet, B.K.
登録日2009-11-06
公開日2010-07-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.
J.Med.Chem., 53, 2010
3N4C
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BU of 3n4c by Molmil
6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors
分子名称: (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine, Cathepsin S, DIMETHYL SULFOXIDE, ...
著者Fradera, X, Uitdehaag, J.C.M, van Zeeland, M.
登録日2010-05-21
公開日2011-04-06
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3KW9
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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
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
2R6N
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BU of 2r6n by Molmil
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
2R9M
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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
2R9O
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BU of 2r9o by Molmil
Cathepsin S complexed with Compound 8
分子名称: Cathepsin S, N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]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 (2 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
2R9N
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BU of 2r9n by Molmil
Cathepsin S complexed with Compound 26
分子名称: Cathepsin S, N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-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 (2 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
2PRE
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BU of 2pre by Molmil
Crystal structure of plant cysteine protease Ervatamin-C complexed with irreversible inhibitor E-64 at 2.7 A resolution
分子名称: Ervatamin-C, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, SULFATE ION
著者Ghosh, R, Chakrabarti, C, Dattagupta, J.K, Biswas, S.
登録日2007-05-04
公開日2008-01-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural insights into the substrate specificity and activity of ervatamins, the papain-like cysteine proteases from a tropical plant, Ervatamia coronaria.
Febs J., 275, 2008
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
2VHS
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BU of 2vhs by Molmil
Cathsilicatein, a chimera
分子名称: CATHSILICATEIN, SULFATE ION
著者Fairhead, M, Kowatz, T, McMahon, S.A, Carter, L.G, Oke, M, Johnson, K.A, Liu, H, Naismith, J.H, Wal, C.F.V.D.
登録日2007-11-24
公開日2008-03-11
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal Structure and Silica Condensing Activities of Silicatein Alpha-Cathepsin L Chimeras.
Chem. Commun., 2008
1YT7
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BU of 1yt7 by Molmil
Cathepsin K complexed with a constrained ketoamide inhibitor
分子名称: (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE, Cathepsin K, SULFATE ION
著者Barrett, D.G, Boncek, V.M, Catalano, J.G, Deaton, D.N, Hassell, A.M, Jurgensen, C.H, Long, S.T, McFadyen, R.B, Miller, A.B, Miller, L.R, Payne, J.A, Ray, J.A, Samano, V, Shewchuk, L.M, Tavares, F.X, Wells-Knecht, K.J, Willard, D.H, Wright, L.L, Zhou, H.Q.
登録日2005-02-10
公開日2005-07-19
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献P(2)-P(3) conformationally constrained ketoamide-based inhibitors of cathepsin K.
Bioorg.Med.Chem.Lett., 15, 2005
1Q6K
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Cathepsin K complexed with t-butyl(1S)-1-cyclohexyl-2-oxoethylcarbamate
分子名称: Cathepsin K, SULFATE ION, TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE
著者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.
登録日2003-08-13
公開日2004-03-16
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Exploration of the P1 SAR of aldehyde cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
2ACT
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BU of 2act by Molmil
CRYSTALLOGRAPHIC REFINEMENT OF THE STRUCTURE OF ACTINIDIN AT 1.7 ANGSTROMS RESOLUTION BY FAST FOURIER LEAST-SQUARES METHODS
分子名称: ACTINIDIN PRECURSOR, AMMONIUM ION
著者Baker, E.N.
登録日1979-11-27
公開日1980-03-07
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystallographic Refinement of the Structure of Actinidin at 1.7 Angstroms Resolution by Fast Fourier Least-Squares Methods
Acta Crystallogr.,Sect.A, 36, 1980
2AUX
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Cathepsin K complexed with a semicarbazone inhibitor
分子名称: (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE, Cathepsin K
著者Adkison, K.K, Barrett, D.G, Deaton, D.N, Gampe, R.T, Hassell, A.M, Long, S.T, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M.
登録日2005-08-29
公開日2006-08-08
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors?
Bioorg.Med.Chem.Lett., 16, 2006
2AUZ
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Cathepsin K complexed with a semicarbazone inhibitor
分子名称: 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE, Cathepsin K, SULFATE ION
著者Adkison, K.K, Barrett, D.G, Deaton, D.N, Gampe, R.T, Hassell, A.M, Long, S.T, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M.
登録日2005-08-29
公開日2006-08-08
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors?
Bioorg.Med.Chem.Lett., 16, 2006
1PAD
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BU of 1pad by Molmil
Binding of chloromethyl ketone substrate analogues to crystalline papain
分子名称: ACETYL-ALA-ALA-PHE-ALA-CHLOROMETHYLKETONE INHIBITOR, PAPAIN
著者Drenth, J, Kalk, K.H, Swen, H.M.
登録日1976-11-01
公開日1977-04-12
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Binding of chloromethyl ketone substrate analogues to crystalline papain.
Biochemistry, 15, 1976
1QDQ
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X-RAY CRYSTAL STRUCTURE OF BOVINE CATHEPSIN B-CA074 COMPLEX
分子名称: CATHEPSIN B, [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE
著者Yamamoto, A.
登録日1999-07-10
公開日2000-07-10
最終更新日2018-01-31
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Substrate specificity of bovine cathepsin B and its inhibition by CA074, based on crystal structure refinement of the complex.
J.Biochem.(Tokyo), 127, 2000
1PPP
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CRYSTAL STRUCTURE OF PAPAIN-E64-C COMPLEX. BINDING DIVERSITY OF E64-C TO PAPAIN S2 AND S3 SUBSITES
分子名称: METHANOL, N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-BUTANE, PAPAIN
著者Ishida, T.
登録日1993-03-17
公開日1994-01-31
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of papain-E64-c complex. Binding diversity of E64-c to papain S2 and S3 subsites.
Biochem.J., 287, 1992
1PPD
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RESTRAINED LEAST-SQUARES REFINEMENT OF THE SULFHYDRYL PROTEASE PAPAIN TO 2.0 ANGSTROMS
分子名称: 2-HYDROXYETHYL-THIOPAPAIN, BETA-MERCAPTOETHANOL
著者Jansonius, J.N.
登録日1984-11-06
公開日1985-01-02
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Restrained Least-Squares Refinement of the Sulfhydryl Protease Papain to 2.0 Angstroms
Acta Crystallogr.,Sect.A, 40, 1984
1YK8
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Cathepsin K complexed with a cyanamide-based inhibitor
分子名称: Cathepsin K, TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE
著者Barrett, D.G, Deaton, D.N, Hassell, A.M, McFadyen, R.B, Miller, A.B, Miller, L.R, Payne, J.A, Shewchuk, L.M, Willard, D.H, Wright, L.L.
登録日2005-01-17
公開日2005-07-19
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Acyclic cyanamide-based inhibitors of cathepsin K.
Bioorg.Med.Chem.Lett., 15, 2005

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