PDB: 342 resultsInfo pagesStatus searchChemie searchBIRD

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6X8H	Caspase-8 in complex with AOMK inhibitor, Ac-DW3-KE, forms tetrahedral adduct Descriptor: Ac-DW3-KE, Caspase-8 Authors: Solania, A, Xu, J.H, Wolan, D.W. Deposit date: 2020-06-01 Release date: 2021-06-02 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.48 Å) Cite: Caspase-8 in complex with AOMK inhibitor, Ac-DW3-KE, forms tetrahedral adduct To Be Published
6X8J	Caspase-7 in complex with ketomethylene inhibitor reveals tetrahedral adduct Descriptor: Caspase-7, ketomethylene inhibitor Authors: Solania, A, Xu, J.H, Wolan, D.W. Deposit date: 2020-06-01 Release date: 2021-06-02 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.604 Å) Cite: Caspase-7 in complex with ketomethylene inhibitor reveals tetrahedral adduct To Be Published
6X8I	Caspase-3 in complex with ketomethylene inhibitor reveals tetrahedral adduct Descriptor: Caspase-3, ketomethylene inhibitor Authors: Solania, A, Xu, J.H, Wolan, D.W. Deposit date: 2020-06-01 Release date: 2021-06-02 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Caspase-3 in complex with ketomethylene inhibitor reveals tetrahedral adduct To Be Published
6X8L	Caspase-7 in complex with elongated ketomethylene inhibitor Descriptor: Caspase-7, ketomethylene inhibitor Authors: Solania, A, Xu, J.H, Wolan, D.W. Deposit date: 2020-06-01 Release date: 2021-06-02 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.45 Å) Cite: Caspase-7 in complex with elongated ketomethylene inhibitor To Be Published
6X8K	Caspase-3 in complex with elongated ketomethylene inhibitor Descriptor: Caspase-3, ketomethylene inhibitor Authors: Solania, A, Xu, J.H, Wolan, D.W. Deposit date: 2020-06-01 Release date: 2021-06-02 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.17 Å) Cite: Caspase-3 in complex with elongated ketomethylene inhibitor To Be Published
2QLF	Crystal Structure of Caspase-7 with inhibitor AC-DNLD-CHO Descriptor: Caspase-7, Inhibitor AC-DNLD-CHO, Peptide QGHGE Authors: Agniswamy, J, Fang, B, Weber, I. Deposit date: 2007-07-12 Release date: 2007-08-28 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Plasticity of S2-S4 specificity pockets of executioner caspase-7 revealed by structural and kinetic analysis. Febs J., 274, 2007
4ZVR	Caspase-7 Variant 4 (V4) with reprogrammed substrate specificity due to Y230V/W232Y/S234V/Q276D substitutions bound to DEVD inhibitor. Descriptor: Caspase-7, Peptide ACE-ASP-GLU-VAL-ASJ Authors: Hill, M.E, MacPherson, D.J, Hardy, J.A. Deposit date: 2015-05-18 Release date: 2016-04-20 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Reprogramming Caspase-7 Specificity by Regio-Specific Mutations and Selection Provides Alternate Solutions for Substrate Recognition. Acs Chem.Biol., 11, 2016
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
3K7E	Crystal structure of human ligand-free mature caspase-6 Descriptor: Caspase-6 Authors: Vaidya, S, Hardy, J.A. Deposit date: 2009-10-13 Release date: 2010-10-13 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (3 Å) Cite: Structure-function analysis of caspase-6 To be Published
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
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
2QL7	Crystal Structure of Caspase-7 with inhibitor AC-IEPD-CHO Descriptor: CITRIC ACID, Caspase-7, Inhibitor AC-IEPD_CHO, ... Authors: Agniswamy, J, Fang, B, Weber, I. Deposit date: 2007-07-12 Release date: 2007-08-28 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Plasticity of S2-S4 specificity pockets of executioner caspase-7 revealed by structural and kinetic analysis. Febs J., 274, 2007
2QLB	Crystal Structure of caspase-7 with inhibitor AC-ESMD-CHO Descriptor: CITRIC ACID, Caspase-7, Inhibitor AC-ESMD-CHO, ... Authors: Agniswamy, J, Fang, B, Weber, I. Deposit date: 2007-07-12 Release date: 2007-08-28 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.25 Å) Cite: Plasticity of S2-S4 specificity pockets of executioner caspase-7 revealed by structural and kinetic analysis. Febs J., 274, 2007
4ZVU	Caspase-7 wild-type bound to the caspase-6 cognate tetrapeptide inhibitor Ac-VEID-cho Descriptor: Caspase-7, Tetrapeptide Inhibitor Ac-VEID-CHO Authors: Hardy, J.A, MacPherson, D.J, Hill, M.E. Deposit date: 2015-05-18 Release date: 2016-04-20 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.601 Å) Cite: Reprogramming Caspase-7 Specificity by Regio-Specific Mutations and Selection Provides Alternate Solutions for Substrate Recognition. Acs Chem.Biol., 11, 2016
4ZVQ	Caspase-7 Variant 2 (V2) with reprogrammed substrate specificity due to Y230V/W232M/Q276C substitutions bound to VEID inhibitor. Descriptor: Caspase-7, Peptide ACE-VAL-GLU-ILE-ASA Authors: Hill, M.E, MacPherson, D.J, Hardy, J.A. Deposit date: 2015-05-18 Release date: 2016-04-20 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Reprogramming Caspase-7 Specificity by Regio-Specific Mutations and Selection Provides Alternate Solutions for Substrate Recognition. Acs Chem.Biol., 11, 2016
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
4ZVT	Caspase-7 Variant 1 (V1) with reprogrammed substrate specificity due to Y230A/W232M/S234N substitutions, bound to VEID inhibitor. Descriptor: Caspase-7, VEID inhibitor Authors: Hardy, J.A, MacPherson, D.J, Hill, M.E. Deposit date: 2015-05-18 Release date: 2016-04-20 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.85 Å) Cite: Reprogramming Caspase-7 Specificity by Regio-Specific Mutations and Selection Provides Alternate Solutions for Substrate Recognition. Acs Chem.Biol., 11, 2016
4ZVP	Caspase-7 Variant 2 (V2) with reprogrammed substrate specificity due to Y230V/W232M/Q276C substitutions bound to DEVD inhibitor. Descriptor: Caspase-7, Peptide ACE-ASP-GLU-VAL-ASA Authors: Hill, M.E, MacPherson, D.J, Hardy, J.A. Deposit date: 2015-05-18 Release date: 2016-04-20 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Reprogramming Caspase-7 Specificity by Regio-Specific Mutations and Selection Provides Alternate Solutions for Substrate Recognition. Acs Chem.Biol., 11, 2016
4ZVS	Caspase-7 Variant 1 (V1) with reprogrammed substrate specificity due to Y230A/W232M/S234N substitutions, bound to DEVD inhibitor. Descriptor: Caspase-7, DEVD inhibitor Authors: MacPherson, D.J, Hill, M.E, Hardy, J.A. Deposit date: 2015-05-18 Release date: 2016-04-20 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Reprogramming Caspase-7 Specificity by Regio-Specific Mutations and Selection Provides Alternate Solutions for Substrate Recognition. Acs Chem.Biol., 11, 2016
4ZVO	Caspase-7 Variant 4 (V4) with reprogrammed substrate specificity due to Y230V/W232Y/S234V/Q276D substitutions bound to VEID inhibitor. Descriptor: Caspase-7, Peptide ACE-VAL-GLU-ILE-ASJ Authors: Hill, M.E, MacPherson, D.J, Hardy, J.A. Deposit date: 2015-05-18 Release date: 2016-04-20 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.85 Å) Cite: Reprogramming Caspase-7 Specificity by Regio-Specific Mutations and Selection Provides Alternate Solutions for Substrate Recognition. Acs Chem.Biol., 11, 2016
3KJQ	Caspase 8 with covalent inhibitor Descriptor: (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-8 Authors: Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. Deposit date: 2009-11-03 Release date: 2010-08-11 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors. Biochim.Biophys.Acta, 1804, 2010
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
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
6CL0	Human caspase-3 in complex with Ac-ATS009-KE Descriptor: ACE-1MH-ASP-PF5-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
4QUD	Caspase-3 T140F 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 (1.995 Å) Cite: Modifying caspase-3 activity by altering allosteric networks. Biochemistry, 53, 2014

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