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3KJF	Caspase 3 Bound to a covalent inhibitor Descriptor: (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-3 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 (2 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
3KJN	Caspase 8 bound to a covalent inhibitor Descriptor: (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 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
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
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
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
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
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
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
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
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
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
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
3ITN	Crystal structure of Pseudo-activated Procaspase-3 Descriptor: ACETYL-ASP-GLU-VAL-ASP-CHLOROMETHYL KETONE inhibitor, Caspase-3 Authors: Walters, J, Pop, C, Scott, F.L, Drag, M, Swartz, P.D, Mattos, C, Salvesen, G.S, Clark, A.C. Deposit date: 2009-08-28 Release date: 2010-03-02 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.63 Å) Cite: A constitutively active and uninhibitable caspase-3 zymogen efficiently induces apoptosis. Biochem.J., 424, 2009
3D6F	Crystal structure of human caspase-1 with a naturally-occurring Arg240->Gln substitution in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK) Descriptor: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide Authors: Rosen-Wolff, A, Roesler, J, Romanowski, M.J. Deposit date: 2008-05-19 Release date: 2010-03-02 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Mutated, structurally altered caspase-1 with decreased enzymatic and increased RIP2-meditated inflammatory activity leads to a new type of periodic fever (ICE fever). To be Published
3D6M	Crystal structure of human caspase-1 with a naturally-occurring Lys319->Arg substitution in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK) Descriptor: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide Authors: Rosen-Wolff, A, Roesler, J, Romanowski, M.J. Deposit date: 2008-05-19 Release date: 2010-03-02 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Mutated, structurally altered caspase-1 with decreased enzymatic and increased RIP2-meditated inflammatory activity leads to a new type of periodic fever (ICE fever). To be Published, 2008
3D6H	Crystal structure of human caspase-1 with a naturally-occurring Asn263->Ser substitution in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK) Descriptor: Caspase-1, Caspase-1 precursor, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide Authors: Rosen-Wolff, A, Roesler, J, Romanowski, M.J. Deposit date: 2008-05-19 Release date: 2010-03-02 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (2 Å) Cite: Mutated, structurally altered caspase-1 with decreased enzymatic and increased RIP2-meditated inflammatory activity leads to a new type of periodic fever (ICE fever). To be Published, 2008
3DEJ	Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors Descriptor: (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate, Caspase-3 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 (2.6 Å) Cite: Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species J.Biol.Chem., 283, 2008
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
3DEI	Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors Descriptor: (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate, Caspase-3 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 (2.8 Å) Cite: Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species J.Biol.Chem., 283, 2008
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

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