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9PAP
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BU of 9pap by Molmil
STRUCTURE OF PAPAIN REFINED AT 1.65 ANGSTROMS RESOLUTION
Descriptor: METHANOL, PAPAIN
Authors:Kamphuis, I.G, Drenth, J.
Deposit date:1986-03-31
Release date:1986-10-24
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure of papain refined at 1.65 A resolution
J.Mol.Biol., 179, 1984
8UAC
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BU of 8uac by Molmil
CATHEPSIN L IN COMPLEX WITH AC1115
Descriptor: Cathepsin L, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
Authors:Chao, A, DuPrez, K.T, Han, F.Q.
Deposit date:2023-09-20
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:CATHEPSIN L IN COMPLEX WITH AC1115
To be Published
7NXM
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BU of 7nxm by Molmil
Structure of human cathepsin K in complex with the selective activity-based probe Gu3416
Descriptor: Cathepsin K, N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide, SULFATE ION
Authors:Busa, M, Benysek, J, Lemke, C, Gutschow, M, Mares, M.
Deposit date:2021-03-18
Release date:2021-09-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:An Activity-Based Probe for Cathepsin K Imaging with Excellent Potency and Selectivity.
J.Med.Chem., 64, 2021
7NXL
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BU of 7nxl by Molmil
Structure of human cathepsin K in complex with the acrylamide inhibitor Gu3110
Descriptor: Cathepsin K, SULFATE ION, tert-butyl (1-((4-(dibenzylamino)-4-oxobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
Authors:Busa, M, Benysek, J, Lemke, C, Gutschow, M, Mares, M.
Deposit date:2021-03-18
Release date:2021-09-08
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:An Activity-Based Probe for Cathepsin K Imaging with Excellent Potency and Selectivity.
J.Med.Chem., 64, 2021
4W5C
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BU of 4w5c by Molmil
Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide).
Descriptor: 4,6-difluoro-1,3-benzothiazol-2-amine, Cruzipain, N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide, ...
Authors:Tochowicz, A, McKerrow, J.H, Craik, C.S.
Deposit date:2014-08-17
Release date:2015-04-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.27 Å)
Cite:Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease.
To Be Published
4W5B
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BU of 4w5b by Molmil
Crystal structure analysis of cruzain with Fragment 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide)
Descriptor: Cruzipain, N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
Authors:Tochowicz, A, McKerrow, J.H, Craik, C.S.
Deposit date:2014-08-17
Release date:2015-03-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease.
To Be Published
4X6H
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BU of 4x6h by Molmil
Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
Descriptor: 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide, 4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide, Cathepsin K, ...
Authors:Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M.
Deposit date:2014-12-08
Release date:2015-09-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1 Å)
Cite:Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
J.Med.Chem., 58, 2015
4QH6
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BU of 4qh6 by Molmil
Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE
Descriptor: Cruzipain, N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide
Authors:Fernandes, W.B, Montanari, C.A, McKerrow, J.H.
Deposit date:2014-05-27
Release date:2015-08-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.13 Å)
Cite:Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors.
Plos Negl Trop Dis, 9, 2015
6JW9
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BU of 6jw9 by Molmil
Crystal structure of E-64 inhibited falcipain 2 from Plasmodium falciparum, strain 3D7
Descriptor: Cysteine protease falcipain-2, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE
Authors:Chakraborty, S, Alam, B, Biswas, S.
Deposit date:2019-04-18
Release date:2020-04-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:New insights of falcipain 2 structure from Plasmodium falciparum 3D7 strain.
Biochem.Biophys.Res.Commun., 590, 2022
6SSZ
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BU of 6ssz by Molmil
Structure of the Plasmodium falciparum falcipain 2 protease in complex with an (E)-chalcone inhibitor.
Descriptor: (~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one, Cysteine proteinase falcipain 2a
Authors:Machin, J, Kantsadi, A, Vakonakis, I.
Deposit date:2019-09-09
Release date:2019-12-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.45 Å)
Cite:The complex of Plasmodium falciparum falcipain-2 protease with an (E)-chalcone-based inhibitor highlights a novel, small, molecule-binding site.
Malar.J., 18, 2019
6TCX
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BU of 6tcx by Molmil
Papain bound to a natural cysteine protease inhibitor from Streptomyces mobaraensis
Descriptor: (2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Papain
Authors:Kraemer, A, Juettner, N.E, Fuchsbauer, H.-L, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-11-06
Release date:2019-12-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Decoding the Papain Inhibitor from Streptomyces mobaraensis as Being Hydroxylated Chymostatin Derivatives: Purification, Structure Analysis, and Putative Biosynthetic Pathway.
J.Nat.Prod., 83, 2020
5I4H
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BU of 5i4h by Molmil
Caught in the Act: The Crystal Structure of cleaved Cathepsin L bound to the active site of Cathepsin L
Descriptor: Cathepsin L1, GLYCEROL, SULFATE ION
Authors:Sosnowski, P, Turk, D.
Deposit date:2016-02-12
Release date:2016-04-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Caught in the act: the crystal structure of cleaved cathepsin L bound to the active site of Cathepsin L.
Febs Lett., 590, 2016
5J94
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BU of 5j94 by Molmil
Human cathepsin K mutant C25S in complex with the allosteric effector NSC13345
Descriptor: 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid, Cathepsin K, SULFATE ION
Authors:Novinec, M, Korenc, M, Lenarcic, B, Baici, A.
Deposit date:2016-04-08
Release date:2016-04-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.22002459 Å)
Cite:A novel allosteric mechanism in the cysteine peptidase cathepsin K discovered by computational methods.
Nat Commun, 5, 2014
6MIS
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BU of 6mis by Molmil
Native ananain in complex with E-64
Descriptor: Ananain, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE
Authors:Yongqing, T, Wilmann, P.G, Pike, R.N, Wijeyewickrema, L.C.
Deposit date:2018-09-20
Release date:2018-10-03
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Determination of the crystal structure and substrate specificity of ananain.
Biochimie, 166, 2019
5JH3
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BU of 5jh3 by Molmil
Human cathepsin K mutant C25S
Descriptor: ACETATE ION, CHLORIDE ION, Cathepsin K, ...
Authors:Novinec, M, Korenc, M, Lenarcic, B.
Deposit date:2016-04-20
Release date:2016-11-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:An allosteric site enables fine-tuning of cathepsin K by diverse effectors.
FEBS Lett., 590, 2016
6UX6
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BU of 6ux6 by Molmil
Cruzain covalently bound by a vinylsulfone compound
Descriptor: Cruzipain, GLYCEROL, Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide
Authors:Zhai, X, Tang, S, Chenna, B.C, Meek, T.D, Sacchettini, J.C.
Deposit date:2019-11-06
Release date:2020-11-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Cruzain covalently bound by a vinylsulfone compound
To Be Published
6N3S
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BU of 6n3s by Molmil
Crystal structure of apo-cruzain
Descriptor: 1,2-ETHANEDIOL, Cruzipain, PHOSPHATE ION
Authors:Silva, E.B, Dall, E, Rodrigues, F.T.G, Ferreira, R.S, Brandstetter, H.
Deposit date:2018-11-16
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.193 Å)
Cite:Cruzain structures: apocruzain and cruzain bound to S-methyl thiomethanesulfonate and implications for drug design.
Acta Crystallogr.,Sect.F, 75, 2019
5JA7
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BU of 5ja7 by Molmil
Human cathepsin K mutant C25S in complex with the allosteric effector NSC94914
Descriptor: ACETATE ION, Cathepsin K, GLYCEROL, ...
Authors:Novinec, M, Korenc, M, Lenarcic, B.
Deposit date:2016-04-12
Release date:2016-11-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:An allosteric site enables fine-tuning of cathepsin K by diverse effectors.
FEBS Lett., 590, 2016
5F02
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BU of 5f02 by Molmil
CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
Descriptor: (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, Cathepsin L1, GLYCEROL
Authors:Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
6ASH
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BU of 6ash by Molmil
Crystal structure of human Cathepsin K with a non-active site inhibitor at 1.42 Angstrom resolution
Descriptor: 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid, Cathepsin K
Authors:Law, S, Aguda, A, Nguyen, N, Brayer, G, Bromme, D.
Deposit date:2017-08-24
Release date:2018-08-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.423 Å)
Cite:Crystal structure of human Cathepsin K with a non-active site inhibitor at 1.42 Angstrom resolution.
To Be Published
6AY2
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BU of 6ay2 by Molmil
Structure of CathB with covalently linked Compound 28
Descriptor: Cathepsin B, N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide
Authors:Kiefer, J.R, Steinbacher, S.
Deposit date:2017-09-07
Release date:2017-12-27
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of Peptidomimetic Antibody-Drug Conjugate Linkers with Enhanced Protease Specificity.
J. Med. Chem., 61, 2018
6O2X
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BU of 6o2x by Molmil
Structure of cruzain bound to MMTS inhibitor
Descriptor: 1,2-ETHANEDIOL, Cruzipain, PHOSPHATE ION
Authors:Silva, E.B, Dall, E, Ferreira, R.S, Brandstetter, H.
Deposit date:2019-02-25
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.193 Å)
Cite:Cruzain structures: apocruzain and cruzain bound to S-methyl thiomethanesulfonate and implications for drug design.
Acta Crystallogr.,Sect.F, 75, 2019
5FPW
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BU of 5fpw by Molmil
proCathepsin B S9 from Trypanosoma congolense
Descriptor: PRO CATHEPSIN B S9
Authors:Sevajol, M, Biteau, N, Baltz, T, Franzetti, B, Vellieux, F.M.D.
Deposit date:2015-12-03
Release date:2016-02-17
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:2.1 Angstrom Crystal Structure of Pro Cathepsin B S9 from Trypanosoma Congolense
Ph D Thesis
6BKI
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Crystal structure of T101A variant mouse cathepsin K at 2.94 Angstrom resolution.
Descriptor: Cathepsin K, SULFATE ION
Authors:Law, S, Aguda, A, Brayer, G, Bromme, D.
Deposit date:2017-11-08
Release date:2018-11-14
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.94 Å)
Cite:Crystal structure of T101A variant mouse cathepsin K at 2.94 Angstrom resolution.
To Be Published
3S3Q
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BU of 3s3q by Molmil
Structure of cathepsin B1 from Schistosoma mansoni in complex with K11017 inhibitor
Descriptor: ACETATE ION, Cathepsin B-like peptidase (C01 family), N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide
Authors:Rezacova, P, Jilkova, A, Brynda, J, Horn, M, Mares, M.
Deposit date:2011-05-18
Release date:2011-08-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Basis for Inhibition of Cathepsin B Drug Target from the Human Blood Fluke, Schistosoma mansoni.
J.Biol.Chem., 286, 2011

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