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4N6G	Tailoring Small Molecules for an Allosteric Site on Procaspase-6 Descriptor: 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one, Caspase-6, PHOSPHATE ION Authors: Murray, J.M, Steffek, M. Deposit date: 2013-10-11 Release date: 2014-01-01 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.142 Å) Cite: Tailoring small molecules for an allosteric site on procaspase-6. Chemmedchem, 9, 2014
4NBK	Tailoring Small Molecules for an Allosteric Site on Procaspase-6 Descriptor: 2-{[(3-methylpyridin-2-yl)amino]methyl}phenol, Caspase-6, PHOSPHATE ION Authors: Murray, J.M, Steffek, M. Deposit date: 2013-10-23 Release date: 2014-01-01 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.936 Å) Cite: Tailoring small molecules for an allosteric site on procaspase-6. Chemmedchem, 9, 2014
4N7J	Tailoring Small Molecules for an Allosteric Site on Procaspase-6 Descriptor: 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one, Caspase-6, PHOSPHATE ION Authors: Murray, J.M, Steffek, M. Deposit date: 2013-10-15 Release date: 2013-12-18 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.673 Å) Cite: Tailoring small molecules for an allosteric site on procaspase-6. Chemmedchem, 9, 2014
5IAS	Caspase 3 V266Y Descriptor: ACE-ASP-GLU-VAL-ASK, Caspase-3, SODIUM ION Authors: Maciag, J.J, Mackenzie, S.H, Tucker, M.B, Schipper, J.L, Swartz, P.D, Clark, A.C. Deposit date: 2016-02-21 Release date: 2016-10-26 Method: X-RAY DIFFRACTION (1.54 Å) Cite: Tunable allosteric library of caspase-3 identifies coupling between conserved water molecules and conformational selection. Proc.Natl.Acad.Sci.USA, 113, 2016
5IC4	Crystal structure of caspase-3 DEVE peptide complex Descriptor: Caspase-3 subunit p12, Caspase-3 subunit p17, DEVE peptide Authors: Seaman, J.E, Julien, O, Lee, P.S, Rettenmaier, T.J, Thomsen, N.D, Wells, J.A. Deposit date: 2016-02-22 Release date: 2016-07-20 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.65 Å) Cite: Cacidases: caspases can cleave after aspartate, glutamate and phosphoserine residues. Cell Death Differ., 23, 2016
5IAK	Caspase 3 V266S Descriptor: ACE-ASP-GLU-VAL-ASK, Caspase-3, SODIUM ION Authors: Maciag, J.J, Mackenzie, S.H, Tucker, M.B, Schipper, J.L, Swartz, P.D, Clark, A.C. Deposit date: 2016-02-21 Release date: 2016-10-26 Method: X-RAY DIFFRACTION (1.82 Å) Cite: Tunable allosteric library of caspase-3 identifies coupling between conserved water molecules and conformational selection. Proc.Natl.Acad.Sci.USA, 113, 2016
4LSZ	Caspase-7 in Complex with DARPin D7.18 Descriptor: Caspase-7 subunit p10, Caspase-7 subunit p20, DARPin D7.18 Authors: Fluetsch, A, Lukarska, M, Gruetter, M.G. Deposit date: 2013-07-23 Release date: 2014-07-02 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.26 Å) Cite: Combined inhibition of caspase 3 and caspase 7 by two highly selective DARPins slows down cellular demise. Biochem.J., 461, 2014
3NS7	Succinic Acid Amides as P2-P3 Replacements for Inhibitors of Interleukin-1beta Converting Enzyme (ICE or Caspase 1) Descriptor: (3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amino}butanoic acid, Caspase-1 Authors: Galatsis, P. Deposit date: 2010-07-01 Release date: 2011-08-17 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Succinic acid amides as P2-P3 replacements for inhibitors of interleukin-1beta converting enzyme (ICE or caspase 1). Bioorg.Med.Chem.Lett., 20, 2010
3OD5	Crystal structure of active caspase-6 bound with Ac-VEID-CHO Descriptor: CACODYLATE ION, Caspase-6, peptide aldehyde inhibitor AC-VEID-CHO Authors: Wang, X.-J, Liu, X, Wang, K.-T, Cao, Q, Su, X.-D. Deposit date: 2010-08-11 Release date: 2010-10-27 Last modified: 2023-12-06 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Crystal structures of human caspase 6 reveal a new mechanism for intramolecular cleavage self-activation Embo Rep., 11, 2010
3P45	Crystal structure of apo-caspase-6 at physiological pH Descriptor: caspase-6 Authors: Mueller, I, Lamers, M.B.A.C, Ritchie, A.J, Dominguez, C, Munoz, I, Maillard, M, Kiselyov, A. Deposit date: 2010-10-06 Release date: 2011-06-15 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.53 Å) Cite: Crystal structures of active and inhibitor-bound human Casp6 To be Published
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
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
3NKF	Crystal structure of human ligand-free mature caspase-6 with intersubunit linker attached Descriptor: Caspase-6 Authors: Vaidya, S, Hardy, J.A. Deposit date: 2010-06-18 Release date: 2010-12-08 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Substrate-Induced Conformational Changes Occur in All Cleaved Forms of Caspase-6. J.Mol.Biol., 406, 2011
3PCX	Caspase-3 E246A, K242A Double Mutant Descriptor: Caspase-3, Inhibitor Ac-DEVD-CMK Authors: Walters, J, Swartz, P, Mattos, C, Clark, A.C. Deposit date: 2010-10-22 Release date: 2011-02-23 Last modified: 2012-12-12 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Thermodynamic, enzymatic and structural effects of removing a salt bridge at the base of loop 4 in (pro)caspase-3. Arch.Biochem.Biophys., 508, 2011
3PD1	Caspase-3 K242A Descriptor: Caspase-3, Inhibitor Ac-DEVD-CMK Authors: Walters, J, Swartz, P, Mattos, C, Clark, A.C. Deposit date: 2010-10-22 Release date: 2011-02-23 Last modified: 2013-02-27 Method: X-RAY DIFFRACTION (1.62 Å) Cite: Thermodynamic, enzymatic and structural effects of removing a salt bridge at the base of loop 4 in (pro)caspase-3. Arch.Biochem.Biophys., 508, 2011
3PD0	Caspase-3 E246A Descriptor: CHLORIDE ION, Caspase-3, INHIBITOR AC-DEVD-CMK Authors: Walters, J, Swartz, P, Mattos, C, Clark, A.C. Deposit date: 2010-10-22 Release date: 2011-02-16 Last modified: 2012-12-12 Method: X-RAY DIFFRACTION (2 Å) Cite: Thermodynamic, enzymatic and structural effects of removing a salt bridge at the base of loop 4 in (pro)caspase-3. Arch.Biochem.Biophys., 508, 2011
1NMS	Caspase-3 tethered to irreversible inhibitor Descriptor: 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID, Caspase-3 Authors: Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, R.L, DeLano, W.L, Choong, I.C, Flanagan, W.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 (1.7 Å) Cite: In situ assembly of enzyme inhibitors using extended tethering. Nat.Biotechnol., 21, 2003
1NME	Structure of Casp-3 with tethered salicylate Descriptor: 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID, 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID, Caspase-3 Authors: Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, B, DeLano, W, Choong, I.C, Flanagan, M, Lee, D, O'Brian, T. Deposit date: 2003-01-09 Release date: 2003-03-11 Last modified: 2023-08-16 Method: X-RAY DIFFRACTION (1.6 Å) Cite: In situ assembly of enzyme inhibitors using extended tethering. Nat.Biotechnol., 21, 2003
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
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
3P4U	Crystal structure of active caspase-6 in complex with Ac-VEID-CHO inhibitor Descriptor: Ac-VEID-CHO inhibitor, Caspase-6 Authors: Mueller, I, Lamers, M.B.A.C, Ritchie, A.J, Dominguez, C, Munoz, I, Maillard, M, Kiselyov, A. Deposit date: 2010-10-07 Release date: 2011-09-28 Last modified: 2015-12-02 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Crystal structures of active and inhibitor-bound human Casp6 To be Published
3NR2	Crystal structure of Caspase-6 zymogen Descriptor: Caspase-6 Authors: Su, X.-D, Wang, X.-J, Liu, X, Mi, W, Wang, K.-T. Deposit date: 2010-06-30 Release date: 2010-10-27 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Crystal structures of human caspase 6 reveal a new mechanism for intramolecular cleavage self-activation Embo Rep., 11, 2010
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
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
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

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