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6CL1	Caspase-7 in complex with Ac-DW3-KE Descriptor: ACE-1MH-ASP-B3L-PHE-1U8, Caspase-7 subunit p11, Caspase-7 subunit p20 Authors: Solania, A.T, Gonzalez-Paez, G.E, Wolan, D.W. Deposit date: 2018-03-01 Release date: 2019-03-06 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.651 Å) Cite: Selective and Rapid Cell-Permeable Inhibitor of Human Caspase-3. Acs Chem.Biol., 14, 2019
4QTY	Caspase-3 E190A Descriptor: ACE-ASP-GLU-VAL-ASP-CHLOROMETHYLKETONE INHIBITOR, AZIDE ION, Caspase-3, ... Authors: Cade, C, Swartz, P.D, MacKenzie, S.H, Clark, A.C. Deposit date: 2014-07-09 Release date: 2014-11-05 Last modified: 2017-11-22 Method: X-RAY DIFFRACTION (1.602 Å) Cite: Modifying caspase-3 activity by altering allosteric networks. Biochemistry, 53, 2014
4QU5	Caspase-3 T140V 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 (1.908 Å) Cite: Modifying caspase-3 activity by altering allosteric networks. Biochemistry, 53, 2014
4QUI	Caspase-3 F128AV266H Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACE-ASP-GLU-VAL-ASP-CHLOROMETHYLKETONE INHIBITOR, CHLORIDE ION, ... 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 (1.758 Å) Cite: Modifying caspase-3 activity by altering allosteric networks. Biochemistry, 53, 2014
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
4QU9	Caspase-3 F128A Descriptor: ACE-ASP-GLU-VAL-ASP-CHLOROMETHYLKETONE INHIBITOR, AZIDE ION, 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 (1.561 Å) Cite: Modifying caspase-3 activity by altering allosteric networks. Biochemistry, 53, 2014
4QUJ	Caspase-3 T140GV266H Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ACE-ASP-GLU-VAL-ASP-CHLOROMETHYLKETONE INHIBITOR, AZIDE ION, ... 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 (1.498 Å) Cite: Modifying caspase-3 activity by altering allosteric networks. Biochemistry, 53, 2014
4QUB	Caspase-3 K137A Descriptor: ACE-ASP-GLU-VAL-ASP-CHLOROMETHYLKETONE INHIBITOR, AZIDE ION, 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 (1.689 Å) Cite: Modifying caspase-3 activity by altering allosteric networks. Biochemistry, 53, 2014
6DEV	Human caspase-6 E35K Descriptor: Caspase-6 Authors: Tubeleviciute-Aydin, A, Beautrait, A, Lynham, J, Sharma, G, Gorelik, A, Deny, L.J, Soya, N, Lukacs, G.L, Nagar, B, Marinier, A, LeBlanc, A.C. Deposit date: 2018-05-13 Release date: 2019-03-27 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.348 Å) Cite: Identification of Allosteric Inhibitors against Active Caspase-6. Sci Rep, 9, 2019
6DEU	Human caspase-6 A109T Descriptor: Caspase-6 Authors: Tubeleviciute-Aydin, A, Beautrait, A, Lynham, J, Sharma, G, Gorelik, A, Deny, L.J, Soya, N, Lukacs, G.L, Nagar, B, Marinier, A, LeBlanc, A.C. Deposit date: 2018-05-13 Release date: 2019-03-27 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.796 Å) Cite: Identification of Allosteric Inhibitors against Active Caspase-6. Sci Rep, 9, 2019
6CKZ	Human caspase-3 in complex with Ac-DW3-KE Descriptor: ACE-1MH-ASP-B3L-PHE-1U8, Caspase-3 subunit p12, Caspase-3 subunit p17 Authors: Solania, A.T, Gonzalez-Paez, G.E, Wolan, D.W. Deposit date: 2018-03-01 Release date: 2019-03-06 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Selective and Rapid Cell-Permeable Inhibitor of Human Caspase-3. Acs Chem.Biol., 14, 2019
6F6R	Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide Descriptor: (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid, Caspase-1, SULFATE ION Authors: Fournier, J.F, Clary, L, Chambon, S, Dumais, L, Harris, C.S, Millois-Barbuis, C, Pierre, R, Talano, S, Thoreau, E, Aubert, J, Aurelly, M, Bouix-Peter, C, Brethon, A, Chantalat, L, Christin, O, Comino, C, El-Bazbouz, G, Ghilini, A.L, Isabet, T, Lardy, C, Luzy, A.P, Mathieu, C, Mebrouk, K, Orfila, D, Pascau, J, Reverse, K, Roche, D, Rodeschini, V, Hennequin, L.F. Deposit date: 2017-12-06 Release date: 2018-05-02 Last modified: 2018-05-23 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne. J. Med. Chem., 61, 2018
6CL2	Caspase-7 in complex with Ac-ATS009-KE Descriptor: ACE-1MH-ASP-PF5-PHE-1U8, Caspase-7 subunit p11, Caspase-7 subunit p20 Authors: Solania, A.T, Gonzalez-Paez, G.E, Wolan, D.W. Deposit date: 2018-03-01 Release date: 2019-03-06 Last modified: 2020-09-23 Method: X-RAY DIFFRACTION (2.35 Å) Cite: Selective and Rapid Cell-Permeable Inhibitor of Human Caspase-3. Acs Chem.Biol., 14, 2019
1GQF	Crystal structure of human procaspase-7 Descriptor: Caspase-7, SULFATE ION Authors: Riedl, S, Bode, W, Fuentes-Prior, P. Deposit date: 2001-11-23 Release date: 2002-01-04 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Structural basis for the activation of human procaspase-7. Proc. Natl. Acad. Sci. U.S.A., 98, 2001
7USQ	Crystal Structure of Caspase-3 with Peptide Inhibitor AcDVPD-CHO Descriptor: Caspase-3 subunit p12, Caspase-3 subunit p17, Peptide Inhibitor AcDVPD-CHO Authors: Fuller, J.L, Finzel, B.C. Deposit date: 2022-04-25 Release date: 2022-06-01 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2.71 Å) Cite: Characterization of caspase-2 inhibitors based on specific sites of caspase-2-mediated proteolysis. Arch Pharm, 355, 2022
7USO	Crystal Structure of Caspase-3 with Peptide Inhibitor AcITVKD-CHO Descriptor: Caspase-3 subunit p12, Caspase-3 subunit p17, Peptide Inhibitor AcITVKD-CHO Authors: Fuller, J.L, Finzel, B.C. Deposit date: 2022-04-25 Release date: 2022-06-01 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Characterization of caspase-2 inhibitors based on specific sites of caspase-2-mediated proteolysis. Arch Pharm, 355, 2022
7USP	Crystal Structure of Caspase-3 with Peptide Inhibitor AcITV(Orn)D-CHO Descriptor: Caspase-3 subunit p12, Caspase-3 subunit p17, Peptide Inhibitor AcITV(Orn)D-CHO Authors: Fuller, J.L, Finzel, B.C. Deposit date: 2022-04-25 Release date: 2022-06-01 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.85 Å) Cite: Characterization of caspase-2 inhibitors based on specific sites of caspase-2-mediated proteolysis. Arch Pharm, 355, 2022
1F9E	CASPASE-8 SPECIFICITY PROBED AT SUBSITE S4: CRYSTAL STRUCTURE OF THE CASPASE-8-Z-DEVD-CHO Descriptor: (PHQ)DEVD, CASPASE-8 ALPHA CHAIN, CASPASE-8 BETA CHAIN Authors: Blanchard, H, Donepudi, M, Tschopp, M, Kodandapani, L, Wu, J.C, Grutter, M.G. Deposit date: 2000-07-10 Release date: 2001-07-10 Last modified: 2018-01-24 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Caspase-8 specificity probed at subsite S(4): crystal structure of the caspase-8-Z-DEVD-cho complex. J.Mol.Biol., 302, 2000
1GFW	THE 2.8 ANGSTROM CRYSTAL STRUCTURE OF CASPASE-3 (APOPAIN OR CPP32)IN COMPLEX WITH AN ISATIN SULFONAMIDE INHIBITOR. Descriptor: 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE, CASPASE-3 (APOPAIN, P10), ... Authors: Concha, N.O, Janson, C.A. Deposit date: 2000-06-16 Release date: 2000-06-23 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Potent and selective nonpeptide inhibitors of caspases 3 and 7 inhibit apoptosis and maintain cell functionality. J.Biol.Chem., 275, 2000
1IBC	CRYSTAL STRUCTURE OF INHIBITED INTERLEUKIN-1BETA CONVERTING ENZYME Descriptor: INTERLEUKIN-1BETA CONVERTING ENZYME, PEPTIDE ACE-TRP-GLU-HIS-ASA Authors: Becker, J.W, Rotonda, J. Deposit date: 1997-02-12 Release date: 1998-02-11 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.73 Å) Cite: A combinatorial approach for determining protease specificities: application to interleukin-1beta converting enzyme (ICE). Chem.Biol., 4, 1997
7WR0	P32 of caspase-4 C258A mutant Descriptor: Caspase-4 Authors: Hou, Y.J, Zeng, H, Shao, F, Ding, J. Deposit date: 2022-01-26 Release date: 2023-01-25 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Structural mechanisms of calmodulin activation of Shigella effector OspC3 to ADP-riboxanate caspase-4/11 and block pyroptosis. Nat.Struct.Mol.Biol., 30, 2023
1ICE	STRUCTURE AND MECHANISM OF INTERLEUKIN-1BETA CONVERTING ENZYME Descriptor: INTERLEUKIN-1 BETA CONVERTING ENZYME, TETRAPEPTIDE ALDEHYDE Authors: Wilson, K.P, Griffith, J.P, Kim, E.E, Navia, M.A. Deposit date: 1994-09-29 Release date: 1995-07-28 Last modified: 2024-06-05 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Structure and mechanism of interleukin-1 beta converting enzyme. Nature, 370, 1994
3S8E	Phosphorylation regulates assembly of the caspase-6 substrate-binding groove Descriptor: Caspase-6 Authors: Velazquez-Delgado, E.M, Hardy, J.A. Deposit date: 2011-05-27 Release date: 2012-04-11 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.88 Å) Cite: Phosphorylation regulates assembly of the caspase-6 substrate-binding groove. Structure, 20, 2012
3SIR	Crystal Structure of drICE Descriptor: Caspase Authors: Li, X, Wang, J, Shi, Y. Deposit date: 2011-06-20 Release date: 2011-08-10 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.68 Å) Cite: Structural mechanisms of DIAP1 auto-inhibition and DIAP1-mediated inhibition of drICE. Nat Commun, 2, 2011
3V6M	Inhibition of caspase-6 activity by single mutation outside the active site Descriptor: Caspase-6 Authors: Cao, Q, Wang, X.J, Liu, D.F, Li, L.F, Su, X.D. Deposit date: 2011-12-20 Release date: 2012-03-28 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.692 Å) Cite: Inhibitory mechanism of caspase-6 phosphorylation revealed by crystal structures, molecular dynamics simulations, and biochemical assays J.Biol.Chem., 287, 2012

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