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6QBS
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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
6OKJ
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Native ananain from Ananas comosus
分子名称: Ananain
著者Yongqing, T, Wilmann, P.G, Pike, R.N, Wijeyewickrema, L.C.
登録日2019-04-13
公開日2019-04-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Determination of the crystal structure and substrate specificity of ananain.
Biochimie, 166, 2019
8AHV
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Crystal structure of human cathepsin L in complex with calpain inhibitor XII
分子名称: (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate, 1,2-ETHANEDIOL, Cathepsin L, ...
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2022-07-22
公開日2023-08-02
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
4PAD
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Binding of chloromethyl ketone substrate analogues to crystalline papain
分子名称: N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide, PAPAIN
著者Drenth, J.
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
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
6QLM
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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
6QM0
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Cathepsin-K in complex with amino-oxaazabicyclo[3.3.0]octanyl containing inhibitor
分子名称: (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
著者Derbyshire, D.J.
登録日2019-02-01
公開日2020-02-19
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K.
To Be Published
4PI3
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Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666)
分子名称: Cruzipain, N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
著者Tochowicz, A, McKerrow, J.H.
登録日2014-05-08
公開日2014-11-12
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Synthesis and Evaluation of Oxyguanidine Analogues of the Cysteine Protease Inhibitor WRR-483 against Cruzain.
Acs Med.Chem.Lett., 7, 2016
6QLX
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Cathepsin-K in complex with fluoro-oxa-azabicyclo[3.3.0]octanyl containing inhibitor
分子名称: 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
著者Derbyshire, D.J.
登録日2019-02-01
公開日2020-02-19
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K.
To Be Published
8B4F
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Crystal structure of human cathepsin L forming a thiohemiacetal with N-Boc-2-aminoacetaldehyde
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2022-09-20
公開日2023-09-27
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
6QLW
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Cathepsin-K in complex with MIV-710
分子名称: CHLORIDE ION, Cathepsin K, SODIUM ION, ...
著者Derbyshire, D.J.
登録日2019-02-01
公開日2020-02-19
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K.
To Be Published
4QH6
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Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE
分子名称: Cruzipain, N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide
著者Fernandes, W.B, Montanari, C.A, McKerrow, J.H.
登録日2014-05-27
公開日2015-08-05
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.13 Å)
主引用文献Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors.
Plos Negl Trop Dis, 9, 2015
1THE
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BU of 1the by Molmil
CRYSTAL STRUCTURES OF RECOMBINANT RAT CATHEPSIN B AND A CATHEPSIN B-INHIBITOR COMPLEX: IMPLICATIONS FOR STRUCTURE-BASED INHIBITOR DESIGN
分子名称: Cathepsin B, amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}met haniminium
著者Huber, C.P, Jia, Z.
登録日1995-09-15
公開日1996-03-10
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structures of recombinant rat cathepsin B and a cathepsin B-inhibitor complex. Implications for structure-based inhibitor design.
J.Biol.Chem., 270, 1995
1U9Q
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Crystal structure of cruzain bound to an alpha-ketoester
分子名称: [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER, cruzipain
著者Lange, M, Weston, S.G, Cheng, H, Culliane, M, Fiorey, M.M, Grisostomi, C, Hardy, L.W, Hartstough, D.S, Pallai, P.V, Tilton, R.F, Baldino, C.M, Brinen, L.S, Engel, J.C, Choe, Y, Price, M.S, Craik, C.S.
登録日2004-08-10
公開日2005-03-29
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Development of alpha-keto-based inhibitors of cruzain, a cysteine protease implicated in Chagas disease
Bioorg.Med.Chem., 13, 2005
1U9W
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Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABI491
分子名称: 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE, Cathepsin K
著者Cowan-Jacob, S.W.
登録日2004-08-11
公開日2005-08-11
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Novel purine nitrile derived inhibitors of the cysteine protease cathepsin K
J.Med.Chem., 47, 2004
1U9V
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Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABE854
分子名称: 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE, Cathepsin K
著者Cowan-Jacob, S.W.
登録日2004-08-11
公開日2005-08-11
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Novel purine nitrile derived inhibitors of the cysteine protease cathepsin K
J.Med.Chem., 47, 2004
1TU6
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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
1U9X
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Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABJ688
分子名称: 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE, Cathepsin K
著者Cowan-Jacob, S.W.
登録日2004-08-11
公開日2005-08-11
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Novel purine nitrile derived inhibitors of the cysteine protease cathepsin K
J.Med.Chem., 47, 2004
1S4V
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The 2.0 A crystal structure of the KDEL-tailed cysteine endopeptidase functioning in programmed cell death of Ricinus communis endosperm
分子名称: DVA-LEU-LYS-0QE peptide, SULFATE ION, cysteine endopeptidase
著者Than, M.E, Helm, M, Simpson, D.J, Lottspeich, F, Huber, R, Gietl, C.
登録日2004-01-19
公開日2004-03-16
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The 2.0 A crystal structure and substrate specificity of the KDEL-tailed cysteine endopeptidase functioning in programmed cell death of Ricinus communis endosperm.
J.Mol.Biol., 336, 2004
2PAD
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BINDING OF CHLOROMETHYL KETONE SUBSTRATE ANALOGUES TO CRYSTALLINE PAPAIN
分子名称: CYSTEINE, 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2023-12-27
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
1SP4
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Crystal structure of NS-134 in complex with bovine cathepsin B: a two headed epoxysuccinyl inhibitor extends along the whole active site cleft
分子名称: Cathepsin B, methyl N-[(2S)-4-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-yl]carbonyl}-3-methylbutyl]amino}-2-hydroxy-4-oxobutanoyl]-L-leucylglycylglycinate
著者Stern, I, Schaschke, N, Moroder, L, Turk, D.
登録日2004-03-16
公開日2004-05-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal structure of NS-134 in complex with bovine cathepsin B: a two-headed epoxysuccinyl inhibitor extends along the entire active-site cleft.
Biochem.J., 381, 2004
1SNK
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Cathepsin K complexed with carbamate derivatized norleucine aldehyde
分子名称: Cathepsin K, N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE, SULFATE ION
著者Boros, E.E, Deaton, D.N, Hassell, A.M, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M, Thompson, J.B, Willard Jr, D.H, Wright, L.L.
登録日2004-03-11
公開日2004-06-22
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Exploration of the P(2)-P(3) SAR of aldehyde cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
2P86
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The high resolution crystal structure of rhodesain, the major cathepsin L protease from T. brucei rhodesiense, bound to inhibitor K11002
分子名称: 1,2-ETHANEDIOL, 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE, Cysteine protease
著者Brinen, L.S, Marion, R.
登録日2007-03-21
公開日2008-04-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献THE high resolution structure of rhodesain, the major cathepsin L protease from trypanosoma brucei rhodesiense, illustrates the basis for differences in inhibition profiles from other papain family cysteine proteases
To be Published
2P7U
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The crystal structure of rhodesain, the major cysteine protease of T. brucei rhodesiense, bound to inhibitor K777
分子名称: Cysteine protease, NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAMIDE
著者Brinen, L.S, Marion, R.
登録日2007-03-20
公開日2008-03-25
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Vinyl sulfones as antiparasitic agents and a structural basis for drug design.
J.Biol.Chem., 284, 2009
2PNS
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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

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