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4QUA	Caspase-3 Y195F Descriptor: ACE-ASP-GLU-VAL-ASP-CHLOROMETHYLKETONE INHIBITOR, Caspase-3 Authors: Cade, C, Swartz, P.D, MacKenzie, S.H, Clark, A.C. Deposit date: 2014-07-10 Release date: 2014-11-05 Last modified: 2017-11-22 Method: X-RAY DIFFRACTION (1.892 Å) Cite: Modifying caspase-3 activity by altering allosteric networks. Biochemistry, 53, 2014
4QUD	Caspase-3 T140F Descriptor: ACE-ASP-GLU-VAL-ASP-CHLOROMETHYLKETONE INHIBITOR, Caspase-3 Authors: Cade, C, Swartz, P.D, MacKenzie, S.H, Clark, A.C. Deposit date: 2014-07-10 Release date: 2014-11-05 Last modified: 2017-11-22 Method: X-RAY DIFFRACTION (1.995 Å) Cite: Modifying caspase-3 activity by altering allosteric networks. Biochemistry, 53, 2014
1PAU	Crystal structure of the complex of apopain with the tetrapeptide aldehyde inhibitor AC-DEVD-CHO Descriptor: ACE-ASP-GLU-VAL-ASJ, APOPAIN Authors: Rotonda, J, Becker, J.W. Deposit date: 1996-06-06 Release date: 1997-07-07 Last modified: 2023-08-09 Method: X-RAY DIFFRACTION (2.5 Å) Cite: The three-dimensional structure of apopain/CPP32, a key mediator of apoptosis. Nat.Struct.Biol., 3, 1996
1QDU	CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE TRIPEPTIDE KETONE INHIBITOR ZEVD-DCBMK Descriptor: CASPASE-8 ALPHA-CHAIN, CASPASE-8 BETA-CHAIN, PHQ-GLU-VAL-ASP-DICHLOROMETHYLKETONE INHIBITOR Authors: Blanchard, H, Grutter, M.G. Deposit date: 1999-07-10 Release date: 2000-07-10 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.8 Å) Cite: The three-dimensional structure of caspase-8: an initiator enzyme in apoptosis. Structure Fold.Des., 7, 1999
1QX3	Conformational restrictions in the active site of unliganded human caspase-3 Descriptor: Apopain Authors: Ni, C.-Z, Li, C, Wu, J.C, Spada, A.P, Ely, K.R. Deposit date: 2003-09-04 Release date: 2003-10-07 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Conformational restrictions in the active site of unliganded human caspase-3 J.MOL.RECOG., 16, 2003
1QTN	CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE TETRAPEPTIDE INHIBITOR ACE-IETD-ALDEHYDE Descriptor: ACETYL-ILE-GLU-THR-ASP-ALDEHYDE, CASPASE-8, DITHIANE DIOL Authors: Watt, W, Watenpaugh, K.D. Deposit date: 1999-06-28 Release date: 2000-09-20 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.2 Å) Cite: The atomic-resolution structure of human caspase-8, a key activator of apoptosis. Structure Fold.Des., 7, 1999
1NMQ	Extendend Tethering: In Situ Assembly of Inhibitors Descriptor: 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID, Caspase-3 Authors: Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, R.L, DeLano, W, Choong, I.C, Flanagan, M, Lee, D, O'Brian, T. Deposit date: 2003-01-10 Release date: 2003-03-11 Last modified: 2023-08-16 Method: X-RAY DIFFRACTION (2.4 Å) Cite: In situ assembly of enzyme inhibitors using extended tethering. Nat.Biotechnol., 21, 2003
1RE1	CRYSTAL STRUCTURE OF CASPASE-3 WITH A NICOTINIC ACID ALDEHYDE INHIBITOR Descriptor: (3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTANOIC ACID, Caspase-3 Authors: Becker, J.W, Rotonda, J, Soisson, S.M. Deposit date: 2003-11-06 Release date: 2004-05-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis J.Med.Chem., 47, 2004
1RHJ	CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PRYAZINONE INHIBITOR Descriptor: 3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMINO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHYL-AMINO)-4-OXO-PENTANOIC ACID ANION, Caspase-3 Authors: Becker, J.W, Rotonda, J, Soisson, S.M. Deposit date: 2003-11-14 Release date: 2004-05-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis. J.Med.Chem., 47, 2004
1RHR	CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A CINNAMIC ACID METHYL ESTER INHIBITOR Descriptor: (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID, Caspase-3 Authors: Becker, J.W, Rotonda, J, Soisson, S.M. Deposit date: 2003-11-14 Release date: 2004-05-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (3 Å) Cite: Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis. J.Med.Chem., 47, 2004
1RHQ	CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A BROMOMETHOXYPHENYL INHIBITOR Descriptor: 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid, Caspase-3 Authors: Becker, J.W, Rotonda, J, Soisson, S.M. Deposit date: 2003-11-14 Release date: 2004-05-11 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (3 Å) Cite: Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis. J.Med.Chem., 47, 2004
1RHU	CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A 5,6,7 TRICYCLIC PEPTIDOMIMETIC INHIBITOR Descriptor: (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID, Caspase-3 Authors: Becker, J.W, Rotonda, J, Soisson, S.M. Deposit date: 2003-11-14 Release date: 2004-05-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.51 Å) Cite: Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis. J.Med.Chem., 47, 2004
1RWN	Crystal structure of human caspase-1 in complex with 3-{2-ethyl-6-[4-(quinoxalin-2-ylamino)-benzoylamino]-hexanoylamino}-4-oxo-butyric acid Descriptor: 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID, Interleukin-1 beta convertase Authors: Romanowski, M.J, Fahr, B.T, O'Brien, T. Deposit date: 2003-12-16 Release date: 2004-12-28 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2 Å) Cite: Structural analysis of caspase-1 inhibitors derived from Tethering. Acta Crystallogr.,Sect.F, 61, 2005
1RWV	Crystal structure of human caspase-1 in complex with 5-[5-(1-carboxymethyl-2-oxo-propylcarbamoyl)-5-phenyl-pentylsulfamoyl]-2-hydroxy-benzoic acid Descriptor: 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-PENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID, Interleukin-1 beta convertase Authors: Romanowski, M.J, Burdett, M.T, Fahr, B.T, O'Brien, T. Deposit date: 2003-12-17 Release date: 2004-12-28 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Novel Caspase-1 Inhibitors Discovered Using Tethering(SM) with Extenders TO BE PUBLISHED
1RWM	Crystal structure of human caspase-1 in complex with 4-oxo-3-[2-(5-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-thiophen-2-yl)-acetylamino]-pentanoic acid Descriptor: 4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID, Interleukin-1 beta convertase Authors: Romanowski, M.J, Waal, N.D, Fahr, B.T, O'Brien, T. Deposit date: 2003-12-16 Release date: 2004-12-28 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Structural analysis of caspase-1 inhibitors derived from Tethering. Acta Crystallogr.,Sect.F, 61, 2005
1RWW	Crystal structure of human caspase-1 in complex with 4-oxo-3-[(6-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-pyridine-3-carbonyl)-amino]-butyric acid Descriptor: 4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID, Interleukin-1 beta convertase Authors: Romanowski, M.J, Fahr, B.T, O'Brien, T. Deposit date: 2003-12-17 Release date: 2004-12-28 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Tethering identifies fragment that yields potent inhibitors of human caspase-1. Bioorg.Med.Chem.Lett., 16, 2006
1PYO	Crystal Structure of Human Caspase-2 in Complex with Acetyl-Leu-Asp-Glu-Ser-Asp-cho Descriptor: ACETYL-LEU-ASP-GLU-SER-ASJ, Caspase-2 Authors: Schweizer, A, Briand, C, Grutter, M.G. Deposit date: 2003-07-09 Release date: 2003-08-26 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.65 Å) Cite: Crystal structure of caspase-2, apical initiator of the intrinsic apoptotic pathway. J.Biol.Chem., 278, 2003
1RWO	Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-ylamino)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-pentanoic acid Descriptor: 4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID, Interleukin-1 beta convertase Authors: Romanowski, M.J, Waal, N.D, Fahr, B.T, O'Brien, T. Deposit date: 2003-12-16 Release date: 2004-12-28 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Structural analysis of caspase-1 inhibitors derived from Tethering. Acta Crystallogr.,Sect.F, 61, 2005
1RHM	CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A NICOTINIC ACID ALDEHYDE INHIBITOR Descriptor: 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID, CASP-3 Authors: Becker, J.W, Rotonda, J, Soisson, S.M. Deposit date: 2003-11-14 Release date: 2004-05-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis. J.Med.Chem., 47, 2004
1RHK	Crystal structure of the complex of caspase-3 with a phenyl-propyl-ketone inhibitor Descriptor: Caspase-3, acetyl-asp-glu-val-fpr Authors: Becker, J.W, Rotonda, J, Soisson, S.M. Deposit date: 2003-11-14 Release date: 2004-05-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis. J.Med.Chem., 47, 2004
1RWK	Crystal structure of human caspase-1 in complex with 3-(2-mercapto-acetylamino)-4-oxo-pentanoic acid Descriptor: 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID, Interleukin-1 beta convertase Authors: Romanowski, M.J, Lam, J.W, Fahr, B.T, O'Brien, T. Deposit date: 2003-12-16 Release date: 2004-12-28 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Structural analysis of caspase-1 inhibitors derived from Tethering. Acta Crystallogr.,Sect.F, 61, 2005
1RWP	Crystal structure of human caspase-1 in complex with 3-{6-[(8-hydroxy-quinoline-2-carbonyl)-amino]-2-thiophen-2-yl-hexanoylamino}-4-oxo-butyric acid Descriptor: 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID, Interleukin-1 beta convertase Authors: Romanowski, M.J, Fahr, B.T, O'Brien, T. Deposit date: 2003-12-16 Release date: 2004-12-28 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Structural analysis of caspase-1 inhibitors derived from Tethering. Acta Crystallogr.,Sect.F, 61, 2005
1RWX	Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-butyric acid Descriptor: 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID, Interleukin-1 beta convertase Authors: Romanowski, M.J, Fahr, B.T, O'Brien, T. Deposit date: 2003-12-17 Release date: 2004-12-28 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Tethering identifies fragment that yields potent inhibitors of human caspase-1. Bioorg.Med.Chem.Lett., 16, 2006
1SC4	Crystal structure of the human caspase-1 C285A mutant after removal of malonate Descriptor: Interleukin-1 beta convertase Authors: Romanowski, M.J, Scheer, J.M, O'Brien, T, McDowell, R.S. Deposit date: 2004-02-11 Release date: 2004-08-10 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Crystal structures of a ligand-free and malonate-bound human caspase-1: implications for the mechanism of substrate binding. Structure, 12, 2004
7AK1	Human MALT1(329-729) in complex with a chromane urea containing inhibitor Descriptor: 1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea, MAGNESIUM ION, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 Authors: Renatus, M. Deposit date: 2020-09-29 Release date: 2020-12-09 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (2.507 Å) Cite: Discovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing. J.Med.Chem., 63, 2020

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