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2P86
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BU of 2p86 by Molmil
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
2OZ2
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BU of 2oz2 by Molmil
Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (K11777)
Descriptor: Cruzipain, NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAMIDE, SULFATE ION
Authors:Rickert, M, Brinen, L.
Deposit date:2007-02-23
Release date:2008-02-26
Last modified:2019-09-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Vinyl sulfones as antiparasitic agents and a structural basis for drug design.
J.Biol.Chem., 284, 2009
4PI3
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BU of 4pi3 by Molmil
Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666)
Descriptor: 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
Authors:Tochowicz, A, McKerrow, J.H.
Deposit date:2014-05-08
Release date:2014-11-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Synthesis and Evaluation of Oxyguanidine Analogues of the Cysteine Protease Inhibitor WRR-483 against Cruzain.
Acs Med.Chem.Lett., 7, 2016
2OP3
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BU of 2op3 by Molmil
The structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the Substrate Activity Screening (SAS) method
Descriptor: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL, Cathepsin S, ...
Authors:Spraggon, G, Inagaki, H, Tsuruoka, H, Hornsby, M, Lesley, S.A, Ellman, J.A.
Deposit date:2007-01-26
Release date:2007-05-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Characterization and optimization of selective, nonpeptidic inhibitors of cathepsin S with an unprecedented binding mode.
J.Med.Chem., 50, 2007
2P7U
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BU of 2p7u by Molmil
The crystal structure of rhodesain, the major cysteine protease of T. brucei rhodesiense, bound to inhibitor K777
Descriptor: Cysteine protease, NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAMIDE
Authors:Brinen, L.S, Marion, R.
Deposit date:2007-03-20
Release date:2008-03-25
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Vinyl sulfones as antiparasitic agents and a structural basis for drug design.
J.Biol.Chem., 284, 2009
4N79
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BU of 4n79 by Molmil
Structure of Cathepsin K-dermatan sulfate complex
Descriptor: Cathepsin K, alpha-L-idopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-alpha-L-idopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-alpha-L-idopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose
Authors:Aguda, A.H, Nguyen, N.T, Bromme, D, Brayer, G.D.
Deposit date:2013-10-15
Release date:2014-11-26
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Structural basis of collagen fiber degradation by cathepsin K.
Proc.Natl.Acad.Sci.USA, 111, 2014
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
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
4P6E
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BU of 4p6e by Molmil
Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor
Descriptor: Cathepsin S, N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide, SULFATE ION
Authors:Wang, Y, Jadhav, P.K, Deng, G.G.
Deposit date:2014-03-24
Release date:2014-10-29
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Cathepsin S Inhibitor LY3000328 for the Treatment of Abdominal Aortic Aneurysm.
Acs Med.Chem.Lett., 5, 2014
4BQV
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BU of 4bqv by Molmil
MOUSE CATHEPSIN S WITH COVALENT LIGAND
Descriptor: (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide, CATHEPSIN S
Authors:Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W.
Deposit date:2013-06-03
Release date:2014-06-18
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Cathepsin S Nitrile Inhibitors
To be Published
4BPV
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BU of 4bpv by Molmil
MOUSE CATHEPSIN S WITH COVALENT LIGAND
Descriptor: (4R)-4-[(2-chloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide, CATHEPSIN S
Authors:Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W.
Deposit date:2013-05-28
Release date:2014-06-11
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cathepsin S Nitrile Inhibitors
To be Published
4BSQ
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BU of 4bsq by Molmil
MOUSE CATHEPSIN S WITH COVALENT LIGAND
Descriptor: (1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide, CATHEPSIN S, SULFATE ION
Authors:Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Hilpert, H.
Deposit date:2013-06-11
Release date:2013-11-27
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Identification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds.
J.Med.Chem., 56, 2013
4BS5
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BU of 4bs5 by Molmil
MOUSE CATHEPSIN S WITH COVALENT LIGAND
Descriptor: (2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide, CATHEPSIN S
Authors:Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W.
Deposit date:2013-06-07
Release date:2013-11-27
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Identification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds.
J.Med.Chem., 56, 2013
4BS6
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BU of 4bs6 by Molmil
MOUSE CATHEPSIN S WITH COVALENT LIGAND
Descriptor: (2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN S, GLYCEROL
Authors:Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W.
Deposit date:2013-06-07
Release date:2014-06-18
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Cathepsin S Nitrile Inhibitors
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
Descriptor: Ervatamin-C, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, SULFATE ION
Authors:Ghosh, R, Chakrabarti, C, Dattagupta, J.K, Biswas, S.
Deposit date:2007-05-04
Release date:2008-01-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite: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
6PAD
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BU of 6pad by Molmil
Binding of chloromethyl ketone substrate analogues to crystalline papain
Descriptor: Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl-2-oxopropyl]-L-phenylalaninamide, PAPAIN
Authors:Drenth, J, Kalk, K.H, Swen, H.M.
Deposit date:1976-11-01
Release date:1977-04-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Binding of chloromethyl ketone substrate analogues to crystalline papain.
Biochemistry, 15, 1976
6YCF
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BU of 6ycf by Molmil
Structure the bromelain protease from Ananas comosus in complex with the E64 inhibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, FBSB, ...
Authors:Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F.
Deposit date:2020-03-18
Release date:2020-11-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Sci Rep, 10, 2020
6YCD
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BU of 6ycd by Molmil
Structure the ananain protease from Ananas comosus covalently bound to the TLCK inhibitor
Descriptor: Ananain, GLYCEROL, N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide, ...
Authors:Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F.
Deposit date:2020-03-18
Release date:2020-11-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Sci Rep, 10, 2020
6PXF
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BU of 6pxf by Molmil
Structure of human Cathepsin K with an ectosteric inhibitor at 1.85 Angstrom resolution
Descriptor: 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid, Cathepsin K
Authors:Law, S, Aguda, A.H, Nguyen, N.T, Brayer, G.D, Bromme, D.
Deposit date:2019-07-25
Release date:2020-07-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure of human Cathepsin K with an ectosteric inhibitor at 1.85 Angstrom resolution
To Be Published
6YCG
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BU of 6ycg by Molmil
Structure the bromelain protease from Ananas comosus in complex with the TLCK inhibitor
Descriptor: CITRIC ACID, FBSB, ISOPROPYL ALCOHOL, ...
Authors:Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F.
Deposit date:2020-03-18
Release date:2020-11-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Sci Rep, 10, 2020
6YI7
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BU of 6yi7 by Molmil
Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with an azanitrile inhibitor
Descriptor: 1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea, ACETATE ION, Cathepsin B-like peptidase (C01 family)
Authors:Jilkova, A, Rezacova, P, Pachl, P, Fanfrlik, J, Rubesova, P, Guetschow, M, Mares, M.
Deposit date:2020-04-01
Release date:2020-12-16
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Azanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to Schistosoma mansoni : Structural and Mechanistic Insights into Chemotype Reactivity.
Acs Infect Dis., 7, 2021
6YCC
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BU of 6ycc by Molmil
Structure the ananain protease from Ananas comosus covalently bound to the E64 inhibitor
Descriptor: Ananain, GLYCEROL, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, ...
Authors:Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F.
Deposit date:2020-03-18
Release date:2020-11-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Sci Rep, 10, 2020
6QLM
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BU of 6qlm by Molmil
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
6QM0
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BU of 6qm0 by Molmil
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
6QLX
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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
6YYN
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BU of 6yyn by Molmil
Structure of Cathepsin S in complex with Compound 14
Descriptor: CITRATE ANION, Cathepsin S, SULFATE ION, ...
Authors:Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q.
Deposit date:2020-05-05
Release date:2021-05-12
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020

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