6QBS
| The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K | Descriptor: | (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, ... | Authors: | 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. | Deposit date: | 2018-12-21 | Release date: | 2019-02-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K. J. Am. Chem. Soc., 141, 2019
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6OKJ
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8AHV
| Crystal structure of human cathepsin L in complex with calpain inhibitor XII | Descriptor: | (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, ... | Authors: | 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. | Deposit date: | 2022-07-22 | Release date: | 2023-08-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors. J.Med.Chem., 67, 2024
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4PAD
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6QL8
| Cathepsin-K in complex with MIV-711 | Descriptor: | 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 | Authors: | Derbyshire, D.J. | Deposit date: | 2019-01-31 | Release date: | 2020-02-19 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K. To Be Published
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6QLM
| Cathepsin-K in complex with MIV-701 | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Cathepsin K, GLYCEROL, ... | Authors: | Derbyshire, D.J. | Deposit date: | 2019-02-01 | Release date: | 2020-02-19 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K. To Be Published
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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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4PI3
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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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8B4F
| Crystal structure of human cathepsin L forming a thiohemiacetal with N-Boc-2-aminoacetaldehyde | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | Authors: | 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. | Deposit date: | 2022-09-20 | Release date: | 2023-09-27 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors. J.Med.Chem., 67, 2024
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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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4QH6
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1THE
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1U9Q
| Crystal structure of cruzain bound to an alpha-ketoester | Descriptor: | [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER, cruzipain | Authors: | 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. | Deposit date: | 2004-08-10 | Release date: | 2005-03-29 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Development of alpha-keto-based inhibitors of cruzain, a cysteine protease implicated in Chagas disease Bioorg.Med.Chem., 13, 2005
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1U9W
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1U9V
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1TU6
| Cathepsin K complexed with a ketoamide inhibitor | Descriptor: | Cathepsin K, SULFATE ION, [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE | Authors: | 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. | Deposit date: | 2004-06-24 | Release date: | 2004-09-21 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | 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
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1U9X
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1S4V
| The 2.0 A crystal structure of the KDEL-tailed cysteine endopeptidase functioning in programmed cell death of Ricinus communis endosperm | Descriptor: | DVA-LEU-LYS-0QE peptide, SULFATE ION, cysteine endopeptidase | Authors: | Than, M.E, Helm, M, Simpson, D.J, Lottspeich, F, Huber, R, Gietl, C. | Deposit date: | 2004-01-19 | Release date: | 2004-03-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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
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2PAD
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1SP4
| Crystal structure of NS-134 in complex with bovine cathepsin B: a two headed epoxysuccinyl inhibitor extends along the whole active site cleft | Descriptor: | Cathepsin B, methyl N-[(2S)-4-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-yl]carbonyl}-3-methylbutyl]amino}-2-hydroxy-4-oxobutanoyl]-L-leucylglycylglycinate | Authors: | Stern, I, Schaschke, N, Moroder, L, Turk, D. | Deposit date: | 2004-03-16 | Release date: | 2004-05-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 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
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1SNK
| Cathepsin K complexed with carbamate derivatized norleucine aldehyde | Descriptor: | Cathepsin K, N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE, SULFATE ION | Authors: | 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. | Deposit date: | 2004-03-11 | Release date: | 2004-06-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Exploration of the P(2)-P(3) SAR of aldehyde cathepsin K inhibitors Bioorg.Med.Chem.Lett., 14, 2004
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2P86
| The high resolution crystal structure of rhodesain, the major cathepsin L protease from T. brucei rhodesiense, bound to inhibitor K11002 | Descriptor: | 1,2-ETHANEDIOL, 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE, Cysteine protease | Authors: | Brinen, L.S, Marion, R. | Deposit date: | 2007-03-21 | Release date: | 2008-04-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | 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
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2P7U
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2PNS
| 1.9 Angstrom resolution crystal structure of a plant cysteine protease Ervatamin-C refinement with cDNA derived amino acid sequence | Descriptor: | Ervatamin-C, a papain-like plant cysteine protease, PHOSPHATE ION, ... | Authors: | Ghosh, R, Guha Thakurta, P, Biswas, S, Chakrabarti, C, Dattagupta, J.K. | Deposit date: | 2007-04-25 | Release date: | 2007-06-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 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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