7RN7
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![BU of 7rn7 by Molmil](/molmil-images/mine/7rn7) | Crystal structure of caspase-3 with inhibitor Ac-VD(Aly)VD-CHO | Descriptor: | Ac-VD(Aly)VD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | Authors: | McCue, W, Finzel, B.C. | Deposit date: | 2021-07-29 | Release date: | 2022-01-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314. Acs Pharmacol Transl Sci, 5, 2022
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7RN8
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![BU of 7rn8 by Molmil](/molmil-images/mine/7rn8) | Crystal structure of caspase-3 with inhibitor Ac-VD(Orn)VD-CHO | Descriptor: | Ac-VD(Orn)VD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | Authors: | McCue, W, Finzel, B.C. | Deposit date: | 2021-07-29 | Release date: | 2022-01-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314. Acs Pharmacol Transl Sci, 5, 2022
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7RN9
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![BU of 7rn9 by Molmil](/molmil-images/mine/7rn9) | Crystal structure of caspase-3 with inhibitor Ac-VDFVD-CHO | Descriptor: | Ac-VDFVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | Authors: | McCue, W, Finzel, B.C. | Deposit date: | 2021-07-29 | Release date: | 2022-01-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314. Acs Pharmacol Transl Sci, 5, 2022
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7RNB
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![BU of 7rnb by Molmil](/molmil-images/mine/7rnb) | Crystal structure of caspase-3 with inhibitor Ac-VDRVD-CHO | Descriptor: | Ac-VDRVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | Authors: | McCue, W, Finzel, B.C. | Deposit date: | 2021-07-29 | Release date: | 2022-01-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314. Acs Pharmacol Transl Sci, 5, 2022
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7RND
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![BU of 7rnd by Molmil](/molmil-images/mine/7rnd) | Crystal structure of caspase-3 with inhibitor Ac-VDPVD-CHO | Descriptor: | Ac-VDPVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | Authors: | McCue, W, Finzel, B.C. | Deposit date: | 2021-07-29 | Release date: | 2022-01-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314. Acs Pharmacol Transl Sci, 5, 2022
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7RNA
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![BU of 7rna by Molmil](/molmil-images/mine/7rna) | |
7RNG
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![BU of 7rng by Molmil](/molmil-images/mine/7rng) | |
7RNC
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![BU of 7rnc by Molmil](/molmil-images/mine/7rnc) | |
7SEO
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![BU of 7seo by Molmil](/molmil-images/mine/7seo) | Crystal Structure of Caspase-3 with Peptide Inhibitor Ac-VDV(DAB)D-CHO | Descriptor: | ACE-VAL-ASP-VAL-DAB-ASP, Caspase-3 subunit p12, Caspase-3 subunit p17 | Authors: | Fuller, J.L, Finzel, B.C. | Deposit date: | 2021-09-30 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314. Acs Pharmacol Transl Sci, 5, 2022
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3PD0
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![BU of 3pd0 by Molmil](/molmil-images/mine/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
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2C1E
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![BU of 2c1e by Molmil](/molmil-images/mine/2c1e) | Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors. | Descriptor: | AZA-PEPTIDE INHIBITOR (5S, 8R, 11S)-8-(2-CARBOXYETHYL)-5-(CARBOXYMETHYL)-14-(4-ETHOXY-4-OXOBUTANOYL)-11-(1-METHYLETHYL)-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,13,14-PENTAAZAHEXADECAN -16-OIC ACID, ... | Authors: | Grutter, M.G. | Deposit date: | 2005-09-14 | Release date: | 2006-09-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Design, Synthesis, and Evaluation of Aza-Peptide Michael Acceptors as Selective and Potent Inhibitors of Caspases-2, -3, -6, -7, -8, -9, and - 10. J.Med.Chem., 49, 2006
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2C2K
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![BU of 2c2k by Molmil](/molmil-images/mine/2c2k) | Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors. | Descriptor: | AZA-PEPTIDE INHIBITOR (5S, 8R, 11S)-8-(2-CARBOXYETHYL)-5-(CARBOXYMETHYL)-14-(4-ETHOXY-4-OXOBUTANOYL)-11-(1-METHYLETHYL)-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,13,14-PENTAAZAHEXADECAN -16-OIC ACID, ... | Authors: | Ganesan, R, Jelakovic, S, Ekici, O.D, Li, Z.Z, James, K.E, Asgian, J.L, Campbell, A.J, Mikolajczyk, J, Salvesen, G.S, Gruetter, M.G, Powers, J.C. | Deposit date: | 2005-09-29 | Release date: | 2006-09-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Design, Synthesis, and Evaluation of Aza-Peptide Michael Acceptors as Selective and Potent Inhibitors of Caspases-2, -3, -6, -7, -8, -9, and - 10. J.Med.Chem., 49, 2006
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2C2M
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![BU of 2c2m by Molmil](/molmil-images/mine/2c2m) | Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors. | Descriptor: | AZA-PEPTIDE INHIBITOR (5S, 8R, 11S)-14-[4-(BENZYLOXY)-4-OXOBUTANOYL]-8-(2-CARBOXYETHYL)-5-(CARBOXYMETHYL)-11-(1-METHYLETHYL)-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,13,14 -PENTAAZAHEXADECAN-16-OIC ACID, ... | Authors: | Ganesan, R, Jelakovic, S, Ekici, O.D, Li, Z.Z, James, K.E, Asgian, J.L, Campbell, A, Mikolajczyk, J, Salvesen, G.S, Gruetter, M.G, Powers, J.C. | Deposit date: | 2005-09-29 | Release date: | 2006-09-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Design, Synthesis, and Evaluation of Aza-Peptide Michael Acceptors as Selective and Potent Inhibitors of Caspases-2, -3, -6, -7, -8, -9, and - 10. J.Med.Chem., 49, 2006
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2C2O
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![BU of 2c2o by Molmil](/molmil-images/mine/2c2o) | Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors. | Descriptor: | AZA-PEPTIDE INHIBITOR (5S, 8R, 11S)-14-{4-[BENZYL(METHYL) AMINO]-4-OXOBUTANOYL}-8-(2-CARBOXYETHYL)-5-(CARBOXYMETHYL)-11-(1-METHYLETHYL)-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,13,14-PENTAAZAHEXADECAN-16-OIC ACID, ... | Authors: | Ganesan, R, Jelakovic, S, Ekici, O.D, Li, Z.Z, James, K.E, Asgian, J.L, Campbell, A, Mikolajczyk, J, Salvesen, G.S, Gruetter, M.G, Powers, J.C. | Deposit date: | 2005-09-29 | Release date: | 2006-09-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Design, Synthesis, and Evaluation of Aza-Peptide Michael Acceptors as Selective and Potent Inhibitors of Caspases-2, -3, -6, -7, -8, -9, and - 10. J.Med.Chem., 49, 2006
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1PAU
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![BU of 1pau by Molmil](/molmil-images/mine/1pau) | |
2C2Z
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![BU of 2c2z by Molmil](/molmil-images/mine/2c2z) | Crystal structure of caspase-8 in complex with aza-peptide Michael acceptor inhibitor | Descriptor: | AZA-PEPTIDE INHIBITOR (5S, 8R, 11S)-8-(2-CARBOXYETHYL) -14-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL] -11-[(1R)-1-HYDROXYETHYL]-5-(2-METHYLPROPYL)-3,6,9,12-TETRAOXO -1-PHENYL-2-OXA-4,7,10,13,14-PENTAAZAHEXADECAN-16-OIC ACID, ... | Authors: | Ganesan, R, Jelakovic, S, Ekici, O.D, Li, Z.Z, James, K.E, Asgian, J.L, Campbell, A.J, Mikolajczyk, J, Salvesen, G.S, Powers, J.C, Gruetter, M.G. | Deposit date: | 2005-10-02 | Release date: | 2006-09-20 | Last modified: | 2017-02-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design, Synthesis, and Evaluation of Aza-Peptide Michael Acceptors as Selective and Potent Inhibitors of Caspases-2, -3, -6, -7, -8, -9, and - 10. J.Med.Chem., 49, 2006
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1PYO
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![BU of 1pyo by Molmil](/molmil-images/mine/1pyo) | |
1NMS
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![BU of 1nms by Molmil](/molmil-images/mine/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
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3R5K
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![BU of 3r5k by Molmil](/molmil-images/mine/3r5k) | |
3RJM
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![BU of 3rjm by Molmil](/molmil-images/mine/3rjm) | CASPASE2 IN COMPLEX WITH CHDI LIGAND 33c | Descriptor: | Caspase-2, Peptide inhibitor (ACE)VDV(3PX)D-CHO | Authors: | Abendroth, J, Lorimer, D, Stewart, L, Maillard, M, Kiselyov, A.S. | Deposit date: | 2011-04-15 | Release date: | 2011-09-21 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Exploiting differences in caspase-2 and -3 S(2) subsites for selectivity: Structure-based design, solid-phase synthesis and in vitro activity of novel substrate-based caspase-2 inhibitors. Bioorg.Med.Chem., 19, 2011
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2CJX
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![BU of 2cjx by Molmil](/molmil-images/mine/2cjx) | Extended substrate recognition in caspase-3 revealed by high resolution X-ray structure analysis | Descriptor: | CASPASE-3, PHQ-ASP-GLU-VAL-ASP-CHLOROMETHYLKETONE | Authors: | Ganesan, R, Mittl, P.R.E, Jelakovic, S, Grutter, M.G. | Deposit date: | 2006-04-09 | Release date: | 2006-06-27 | Last modified: | 2017-06-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Extended Substrate Recognition in Caspase-3 Revealed by High Resolution X-Ray Structure Analysis J.Mol.Biol., 359, 2006
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2CNO
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![BU of 2cno by Molmil](/molmil-images/mine/2cno) | Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors. | Descriptor: | Aza-peptide epoxide, Caspase-3 | Authors: | Ganesan, R, Jelakovic, S, Campbell, A.J, Li, Z.Z, Asgian, J.L, Powers, J.C, Grutter, M.G. | Deposit date: | 2006-05-22 | Release date: | 2007-05-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Exploring the S4 and S1 Prime Subsite Specificities in Caspase-3 with Aza-Peptide Epoxide Inhibitors Biochemistry, 45, 2006
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2CNL
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![BU of 2cnl by Molmil](/molmil-images/mine/2cnl) | Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors. | Descriptor: | AZA-PEPTIDE EPOXIDE, CASPASE-3 SUBUNIT P12, CASPASE-3 SUBUNIT P17 | Authors: | Ganesan, R, Jelakovic, S, Campbell, A.J, Li, Z.Z, Asgian, J.L, Grutter, M.G, Powers, J.C. | Deposit date: | 2006-05-22 | Release date: | 2007-05-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Exploring the S4 and S1 Prime Subsite Specificities in Caspase-3 with Aza-Peptide Epoxide Inhibitors Biochemistry, 45, 2006
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2CDR
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![BU of 2cdr by Molmil](/molmil-images/mine/2cdr) | Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors. | Descriptor: | AZA-PEPTIDE EXPOXIDE, CASPASE-3 SUBUNIT P12, CASPASE-3 SUBUNIT P17 | Authors: | Ganesan, R, Jelakovic, S, Campbell, A.J, Li, Z.Z, Asgian, J.L, Powers, J.C, Gruetter, M.G. | Deposit date: | 2006-01-27 | Release date: | 2007-03-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Exploring the S4 and S1 Prime Subsite Specificities in Caspase-3 with Aza-Peptide Epoxide Inhibitors. Biochemistry, 45, 2006
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2CNK
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![BU of 2cnk by Molmil](/molmil-images/mine/2cnk) | Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors. | Descriptor: | AZA-PEPTIDE EXPOXIDE, CASPASE-3 P12 SUBUNIT, CASPASE-3 P17 SUBUNIT | Authors: | Ganesan, R, Jelakovic, S, Campbell, A.J, Li, Z.Z, Asgian, J.L, Powers, J.C, Grutter, M.G. | Deposit date: | 2006-05-22 | Release date: | 2007-05-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Exploring the S4 and S1 Prime Subsite Specificities in Caspase-3 with Aza-Peptide Epoxide Inhibitors Biochemistry, 45, 2006
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