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2FUD
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BU of 2fud by Molmil
Human Cathepsin S with Inhibitor CRA-27566
Descriptor: N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPHOLINE-4-CARBOXAMIDE, cathepsin S
Authors:Somoza, J.R.
Deposit date:2006-01-26
Release date:2006-08-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Human Cathepsin S with Inhibitor CRA-27566
To be Published
2FT2
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Human Cathepsin S with Inhibitor CRA-29728
Descriptor: N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE, cathepsin S
Authors:Somoza, J.R.
Deposit date:2006-01-23
Release date:2006-07-25
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Human Cathepsin S with Inhibitor CRA-29728
To be Published
2FTD
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Crystal structure of Cathepsin K complexed with 7-Methyl-Substituted Azepan-3-one compound
Descriptor: Cathepsin K, N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE
Authors:Yamashita, D.S, Baoguang, Z.
Deposit date:2006-01-24
Release date:2007-01-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structure activity relationships of 5-, 6-, and 7-methyl-substituted azepan-3-one cathepsin K inhibitors.
J.Med.Chem., 49, 2006
2FRQ
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BU of 2frq by Molmil
Human Cathepsin S with Inhibitor CRA-26871
Descriptor: N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE, cathepsin S
Authors:Somoza, J.R.
Deposit date:2006-01-19
Release date:2006-07-25
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Human Cathepsin S with Inhibitor CRA-26871
To be Published
2G7Y
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BU of 2g7y by Molmil
Human Cathepsin S with inhibitor CRA-16981
Descriptor: (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE, Cathepsin S
Authors:Somoza, J.R.
Deposit date:2006-03-01
Release date:2006-09-05
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Human Cathepsin S with inhibitor CRA-16981
To be Published
2G6D
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BU of 2g6d by Molmil
Human cathepsin S mutant with vinyl sulfone inhibitor CRA-14009
Descriptor: N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLINE-4-CARBOXAMIDE, cathepsin S
Authors:Somoza, J.R.
Deposit date:2006-02-24
Release date:2006-04-04
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Human cathepsin S mutant with vinyl sulfone inhibitor CRA-14009
To be Published
2GHU
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BU of 2ghu by Molmil
Crystal structure of falcipain-2 from Plasmodium falciparum
Descriptor: falcipain 2
Authors:Hogg, T, Nagarajan, K, Schmidt, C.L, Hilgenfeld, R.
Deposit date:2006-03-27
Release date:2006-06-06
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural and Functional Characterization of Falcipain-2, a Hemoglobinase from the Malarial Parasite Plasmodium falciparum.
J.Biol.Chem., 281, 2006
2H7J
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Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor.
Descriptor: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, Cathepsin S, N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
Authors:Patterson, A.W, Wood, W.J, Hornsby, M, Lesley, S, Spraggon, G, Ellman, J.A.
Deposit date:2006-06-02
Release date:2006-10-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method.
J.Med.Chem., 49, 2006
2HH5
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Crystal Structure of Cathepsin S in complex with a Zinc mediated non-covalent arylaminoethyl amide
Descriptor: CHLORIDE ION, Cathepsin S, N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE, ...
Authors:Spraggon, G, Hornsby, M, Lesley, S.A, Tully, D.C, Harris, J.L, Karenewsky, D.S.
Deposit date:2006-06-27
Release date:2006-08-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers.
Bioorg.Med.Chem.Lett., 16, 2006
2HHN
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BU of 2hhn by Molmil
Cathepsin S in complex with non covalent arylaminoethyl amide.
Descriptor: Cathepsin S, N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE, SULFATE ION
Authors:Spraggon, G, Hornsby, M, Lesley, S.A, Tully, D.C, Harris, J.L, Karenewsky, D.S, Kulathila, R, Clark, K.
Deposit date:2006-06-28
Release date:2007-05-08
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers
Bioorg.Med.Chem.Lett., 16, 2006
2HXZ
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BU of 2hxz by Molmil
Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor (Hexagonal spacegroup)
Descriptor: Cathepsin S, N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE, SULFATE ION
Authors:Patterson, A.W, Wood, W.J, Hornsby, M, Lesley, S, Spraggon, G, Ellman, J.A.
Deposit date:2006-08-04
Release date:2006-10-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method.
J.Med.Chem., 49, 2006
2IPP
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BU of 2ipp by Molmil
Crystal Structure of the tetragonal form of human liver cathepsin B
Descriptor: 2-PYRIDINETHIOL, Cathepsin B
Authors:Huber, C.P, Campbell, R.L, Hasnain, S, Hirama, T, To, R.
Deposit date:2006-10-12
Release date:2006-12-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal Structure of the tetragonal form of human liver cathepsin B
To be Published
3MOR
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BU of 3mor by Molmil
Crystal structure of Cathepsin B from Trypanosoma Brucei
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Cathepsin B-like cysteine protease, ...
Authors:Cupelli, K, Stehle, T.
Deposit date:2010-04-23
Release date:2011-11-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:In vivo protein crystallization opens new routes in structural biology.
Nat.Methods, 9, 2012
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
Descriptor: (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, ...
Authors:Fradera, X, Uitdehaag, J.C.M, van Zeeland, M.
Deposit date:2010-05-20
Release date:2010-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important.
Bioorg.Med.Chem.Lett., 20, 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
Descriptor: (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, ...
Authors:Fradera, X, Uitdehaag, J.C.M, van Zeeland, M.
Deposit date:2010-05-21
Release date:2011-04-06
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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.
Descriptor: Cathepsin K, N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide, SULFATE ION
Authors:Fradera, X, van Zeeland, M, Uitdehaag, J.C.M.
Deposit date:2010-07-21
Release date:2010-10-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG.
Bioorg.Med.Chem.Lett., 20, 2010
3O0U
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BU of 3o0u by Molmil
Cathepsin K covalently bound to a cyano-pyrimidine inhibitor with improved selectivity over hERG
Descriptor: 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide, Cathepsin K
Authors:Fradera, X, van Zeeland, M, Uitdehaag, J.C.M.
Deposit date:2010-07-20
Release date:2011-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG.
Bioorg.Med.Chem.Lett., 20, 2010
3OF8
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BU of 3of8 by Molmil
Structural Basis for Reversible and Irreversible Inhibition of Human Cathepsin L by their Respective Dipeptidyl Glyoxal and Diazomethylketone Inhibitors
Descriptor: Cathepsin L1, Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide
Authors:Shenoy, R.T, Sivaraman, J.
Deposit date:2010-08-14
Release date:2010-12-08
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural basis for reversible and irreversible inhibition of human cathepsin L by their respective dipeptidyl glyoxal and diazomethylketone inhibitors.
J.Struct.Biol., 173, 2011
3OF9
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BU of 3of9 by Molmil
Structural Basis for Irreversible Inhibition of Human Cathepsin L by a Diazomethylketone Inhibitor
Descriptor: Cathepsin L1, Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-1-(4-tert-butoxybenzyl)-3-diazo-2-oxopropyl]-L-phenylalaninamide
Authors:Shenoy, R.T, Sivaraman, J.
Deposit date:2010-08-14
Release date:2010-12-08
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.761 Å)
Cite:Structural basis for reversible and irreversible inhibition of human cathepsin L by their respective dipeptidyl glyoxal and diazomethylketone inhibitors.
J.Struct.Biol., 173, 2011
3P5W
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BU of 3p5w by Molmil
Actinidin from Actinidia arguta planch (Sarusashi)
Descriptor: Actinidin, CADMIUM ION
Authors:Manickam, Y, Nirmal, N, Suzuki, A, Sugiyama, Y, Yamane, T, Devadasan, V, Sharma, A.
Deposit date:2010-10-11
Release date:2010-11-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural analysis of actinidin and a comparison of cadmium and sulfur anomalous signals from actinidin crystals measured using in-house copper- and chromium-anode X-ray sources
Acta Crystallogr.,Sect.D, 66, 2010
3P5X
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Actinidin from Actinidia arguta planch (Sarusashi)
Descriptor: Actinidin, CADMIUM ION
Authors:Manickam, Y, Nirmal, N, Suzuki, A, Sugiyama, Y, Yamane, T, Devadasan, V, Sharma, A.
Deposit date:2010-10-11
Release date:2010-11-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural analysis of actinidin and a comparison of cadmium and sulfur anomalous signals from actinidin crystals measured using in-house copper- and chromium-anode X-ray sources
Acta Crystallogr.,Sect.D, 66, 2010
3P5U
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BU of 3p5u by Molmil
Actinidin from Actinidia arguta planch (Sarusashi)
Descriptor: Actinidin, CADMIUM ION
Authors:Manickam, Y, Nirmal, N, Suzuki, A, Sugiyama, Y, Yamane, T, Devadasan, V, Sharma, A.
Deposit date:2010-10-11
Release date:2010-11-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural analysis of actinidin and a comparison of cadmium and sulfur anomalous signals from actinidin crystals measured using in-house copper- and chromium-anode X-ray sources
Acta Crystallogr.,Sect.D, 66, 2010
3OIS
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BU of 3ois by Molmil
Crystal Structure Xylellain, a cysteine protease from Xylella fastidiosa
Descriptor: Cysteine protease, URIDINE-5'-DIPHOSPHATE
Authors:Leite, N.R, Faro, A.R, Oliva, M.A.V, Thiemann, O.H, Oliva, G.
Deposit date:2010-08-19
Release date:2011-08-03
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:The crystal structure of the cysteine protease Xylellain from Xylella fastidiosa reveals an intriguing activation mechanism.
Febs Lett., 587, 2013
3OVX
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Cathepsin S in complex with a covalent inhibitor with an aldehyde warhead
Descriptor: 2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide, Cathepsin S, DIMETHYL SULFOXIDE
Authors:Fradera, X, van Zeeland, M, Uitdehaag, J.C.M.
Deposit date:2010-09-17
Release date:2010-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3P5V
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BU of 3p5v by Molmil
Actinidin from Actinidia arguta planch (Sarusashi)
Descriptor: Actinidin, CADMIUM ION
Authors:Manickam, Y, Nirmal, N, Suzuki, A, Sugiyama, Y, Yamane, T, Devadasan, V, Sharma, A.
Deposit date:2010-10-11
Release date:2010-11-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural analysis of actinidin and a comparison of cadmium and sulfur anomalous signals from actinidin crystals measured using in-house copper- and chromium-anode X-ray sources
Acta Crystallogr.,Sect.D, 66, 2010

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