2XZT
 
 | | Caspase-3 in Complex with DARPin-3.4_I78S | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, CASPASE-3, DARPIN-3.4_I78S | | Authors: | Barandun, J, Schroeder, T, Mittl, P, Grutter, M.G. | | Deposit date: | 2010-11-29 | | Release date: | 2011-12-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Caspase-3 in Complex with Darpin-3.4_I78S
To be Published
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2XYH
 | | Caspase-3:CAS60254719 | | Descriptor: | 5-CHLORO-4-OXOPENTANOIC ACID, CASPASE-3 SUBUNIT P12, CASPASE-3 SUBUNIT P17 | | Authors: | Ganesan, R, Jelakovic, S, Grutter, M.G, Mittl, P.R. | | Deposit date: | 2010-11-17 | | Release date: | 2011-08-17 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | In Silico Identification and Crystal Structure Validation of Caspase-3 Inhibitors without a P1 Aspartic Acid Moiety.
Acta Crystallogr.,Sect.F, 67, 2011
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2XYP
 | | Caspase-3:CAS26049945 | | Descriptor: | CASPASE-3 SUBUNIT P12, CASPASE-3 SUBUNIT P17, PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE | | Authors: | Ganesan, R, Jelakovic, S, Grutter, M.G, Mittl, P.R. | | Deposit date: | 2010-11-18 | | Release date: | 2011-08-17 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | In Silico Identification and Crystal Structure Validation of Caspase-3 Inhibitors without a P1 Aspartic Acid Moiety.
Acta Crystallogr.,Sect.F, 67, 2011
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2Y0B
 | | Caspase-3 in Complex with an Inhibitory DARPin-3.4_S76R | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CASPASE-3, ... | | Authors: | Barandun, J, Schroeder, T, Mittl, P, Grutter, M.G. | | Deposit date: | 2010-12-01 | | Release date: | 2011-12-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Specific Inhibition of Caspase-3 by a Competitive Darpin: Molecular Mimicry between Native and Designed Inhibitors.
Structure, 21, 2013
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2XZD
 | | Caspase-3 in Complex with an Inhibitory DARPin-3.4 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CASPASE-3, ... | | Authors: | Barandun, J, Schroeder, T, Mittl, P, Grutter, M.G. | | Deposit date: | 2010-11-24 | | Release date: | 2011-12-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Specific Inhibition of Caspase-3 by a Competitive Darpin: Molecular Mimicry between Native and Designed Inhibitors.
Structure, 21, 2013
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2XYG
 | | Caspase-3:CAS329306 | | Descriptor: | CASPASE-3 SUBUNIT P12, CASPASE-3 SUBUNIT P17, N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide | | Authors: | Ganesan, R, Jelakovic, S, Grutter, M.G, Mittl, P.R. | | Deposit date: | 2010-11-17 | | Release date: | 2011-08-17 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | In Silico Identification and Crystal Structure Validation of Caspase-3 Inhibitors without a P1 Aspartic Acid Moiety.
Acta Crystallogr.,Sect.F, 67, 2011
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2Y1L
 | | Caspase-8 in Complex with DARPin-8.4 | | Descriptor: | 1,2-ETHANEDIOL, AC-IETD-CHO, CASPASE-8, ... | | Authors: | Barandun, J, Schroeder, T, Mittl, P.R.E, Grutter, M.G. | | Deposit date: | 2010-12-08 | | Release date: | 2011-12-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Caspase-8 in Complex with Darpin-8.4
To be Published
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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
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3NS7
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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
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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
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3BIJ
 | | Crystal structure of protein GSU0716 from Geobacter sulfurreducens. Northeast Structural Genomics target GsR13 | | Descriptor: | Uncharacterized protein GSU0716 | | Authors: | Forouhar, F, Neely, H, Su, M, Seetharaman, J, Benach, J, Conover, K, Fang, Y, Xiao, R, Owen, L.A, Maglaqui, M, Cunningham, K, Baran, M.C, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2007-11-30 | | Release date: | 2007-12-11 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of protein GSU0716 from Geobacter sulfurreducens.
To be Published
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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
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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
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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
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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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3DEH
 | | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | | Descriptor: | Caspase-3, isoquinoline-1,3,4(2H)-trione | | Authors: | Wu, J, Du, J, Li, J, Ding, J. | | Deposit date: | 2008-06-10 | | Release date: | 2008-09-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species
J.Biol.Chem., 283, 2008
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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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8F97
 | | Compound 5 bound to procaspase-6 | | Descriptor: | 1,2-ETHANEDIOL, 2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol, CHLORIDE ION, ... | | 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 (2.32 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F9A
 | | Compound 11 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-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 (2.55 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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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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8F9D
 | | Compound 21 bound to procaspase-6 | | Descriptor: | 1,2-ETHANEDIOL, 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol, DI(HYDROXYETHYL)ETHER, ... | | 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 (2.65 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F99
 | | Compound 10 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(1,3-oxazol-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 (2.86 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F9C
 | | Compound 20 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-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 (2.8 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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