8F98
| Compound 8 bound to procaspase-6 | Descriptor: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | Deposit date: | 2022-11-23 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions To Be Published
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8F96
| Compound 3 bound to procaspase-6 | Descriptor: | 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | Deposit date: | 2022-11-23 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions To Be Published
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8F78
| Compound 1 bound to procaspase-6 | Descriptor: | 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol, CHLORIDE ION, Procaspase-6 | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | Deposit date: | 2022-11-18 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions To Be Published
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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
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7USQ
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7USO
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7USP
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4FXO
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4HQR
| Crystal Structure of mutant form of Caspase-7 | Descriptor: | Ac-Asp-Glu-Val-Asp-Aldehyde, Caspase-7 | Authors: | Lee, Y, Kang, H.J, Bae, K.-H, Kim, S.J, Chung, S.J. | Deposit date: | 2012-10-26 | Release date: | 2013-09-11 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural asymmetry of procaspase-7 bound to a specific inhibitor Acta Crystallogr.,Sect.D, 69, 2013
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4FDL
| Crystal structure of Caspase-7 | Descriptor: | Caspase-7 | Authors: | Kabaleeswaran, V. | Deposit date: | 2012-05-28 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.801 Å) | Cite: | A class of allosteric caspase inhibitors identified by high-throughput screening. Mol.Cell, 47, 2012
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4F6O
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4FEA
| Crystal structure of CASPASE-7 in Complex with allosteric inhibitor | Descriptor: | Caspase-7, chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper | Authors: | Kabaleeswaran, V. | Deposit date: | 2012-05-29 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.79 Å) | Cite: | A class of allosteric caspase inhibitors identified by high-throughput screening. Mol.Cell, 47, 2012
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4HQ0
| Crystal Structure of mutant form of Caspase-7 | Descriptor: | Caspase-7 | Authors: | Lee, Y, Kang, H.J, Bae, K.-H, Kim, S.J, Chung, S.J. | Deposit date: | 2012-10-25 | Release date: | 2013-09-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural asymmetry of procaspase-7 bound to a specific inhibitor Acta Crystallogr.,Sect.D, 69, 2013
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4HVA
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4IYR
| Crystal structure of full-length caspase-6 zymogen | Descriptor: | Caspase-6 | Authors: | Cao, Q, Wang, X.-J, Li, L.-F, Su, X.-D. | Deposit date: | 2013-01-29 | Release date: | 2014-01-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.697 Å) | Cite: | The regulatory mechanism of the caspase 6 pro-domain revealed by crystal structure and biochemical assays. Acta Crystallogr.,Sect.D, 70, 2014
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4JR2
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4JQY
| Human procaspase-3, crystal form 1 | Descriptor: | Procaspase-3 | Authors: | Thomsen, N.D, Wells, J.A. | Deposit date: | 2013-03-20 | Release date: | 2013-05-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.495 Å) | Cite: | Structural snapshots reveal distinct mechanisms of procaspase-3 and -7 activation. Proc.Natl.Acad.Sci.USA, 110, 2013
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4JR1
| Human procaspase-7 bound to Ac-DEVD-CMK | Descriptor: | Ac-DEVD-CMK, CHLORIDE ION, Procaspase-7 | Authors: | Thomsen, N.D, Wells, J.A. | Deposit date: | 2013-03-20 | Release date: | 2013-05-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.149 Å) | Cite: | Structural snapshots reveal distinct mechanisms of procaspase-3 and -7 activation. Proc.Natl.Acad.Sci.USA, 110, 2013
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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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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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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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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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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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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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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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