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PDB: 342 results
3GJT
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BU of 3gjt by Molmil
Caspase-3 Binds Diverse P4 Residues in Peptides
Descriptor: Caspase-3 subunit p12, Caspase-3 subunit p17, peptide inhibitor
Authors:Fang, B, Fu, G, Agniswamy, J, Harrison, R.W, Weber, I.T.
Deposit date:2009-03-09
Release date:2009-03-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Caspase-3 binds diverse P4 residues in peptides as revealed by crystallography and structural modeling.
Apoptosis, 14, 2009
3H0E
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BU of 3h0e by Molmil
3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as Potent Non-Peptidic Inhibitors of Caspase-3
Descriptor: (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol, Caspase-3
Authors:Xu, W.
Deposit date:2009-04-09
Release date:2009-11-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.997 Å)
Cite:3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as potent non-peptidic inhibitors of caspase-3
Bioorg.Med.Chem., 17, 2009
3H11
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BU of 3h11 by Molmil
Zymogen caspase-8:c-FLIPL protease domain complex
Descriptor: CASP8 and FADD-like apoptosis regulator, Caspase-8, IETD aldehyde inhibitor
Authors:Jeffrey, P.D, Yu, J.W, Shi, Y.
Deposit date:2009-04-10
Release date:2009-04-28
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Mechanism of procaspase-8 activation by c-FLIPL.
Proc.Natl.Acad.Sci.USA, 106, 2009
3H13
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BU of 3h13 by Molmil
c-FLIPL protease-like domain
Descriptor: CASP8 and FADD-like apoptosis regulator
Authors:Jeffrey, P.D, Yu, J.W, Shi, Y.
Deposit date:2009-04-10
Release date:2009-04-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Mechanism of procaspase-8 activation by c-FLIPL.
Proc.Natl.Acad.Sci.USA, 106, 2009
3GJS
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BU of 3gjs by Molmil
Caspase-3 Binds Diverse P4 Residues in Peptides
Descriptor: Ac-YVAD-Cho inhibitor, Caspase-3 subunit p12, Caspase-3 subunit p17
Authors:Fang, B, Fu, G, Agniswamy, J, Harrison, R.W, Weber, I.T.
Deposit date:2009-03-09
Release date:2009-03-24
Last modified:2011-08-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Caspase-3 binds diverse P4 residues in peptides as revealed by crystallography and structural modeling.
Apoptosis, 14, 2009
1RWP
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BU of 1rwp by Molmil
Crystal structure of human caspase-1 in complex with 3-{6-[(8-hydroxy-quinoline-2-carbonyl)-amino]-2-thiophen-2-yl-hexanoylamino}-4-oxo-butyric acid
Descriptor: 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-16
Release date:2004-12-28
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural analysis of caspase-1 inhibitors derived from Tethering.
Acta Crystallogr.,Sect.F, 61, 2005
1RWX
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BU of 1rwx by Molmil
Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-butyric acid
Descriptor: 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-17
Release date:2004-12-28
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Tethering identifies fragment that yields potent inhibitors of human caspase-1.
Bioorg.Med.Chem.Lett., 16, 2006
1RHJ
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BU of 1rhj by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PRYAZINONE INHIBITOR
Descriptor: 3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMINO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHYL-AMINO)-4-OXO-PENTANOIC ACID ANION, Caspase-3
Authors:Becker, J.W, Rotonda, J, Soisson, S.M.
Deposit date:2003-11-14
Release date:2004-05-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis.
J.Med.Chem., 47, 2004
3IBF
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BU of 3ibf by Molmil
Crystal structure of unliganded caspase-7
Descriptor: Caspase-7
Authors:Agniswamy, J.
Deposit date:2009-07-15
Release date:2009-09-01
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Conformational similarity in the activation of caspase-3 and -7 revealed by the unliganded and inhibited structures of caspase-7.
Apoptosis, 14, 2009
1SC4
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BU of 1sc4 by Molmil
Crystal structure of the human caspase-1 C285A mutant after removal of malonate
Descriptor: Interleukin-1 beta convertase
Authors:Romanowski, M.J, Scheer, J.M, O'Brien, T, McDowell, R.S.
Deposit date:2004-02-11
Release date:2004-08-10
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of a ligand-free and malonate-bound human caspase-1: implications for the mechanism of substrate binding.
Structure, 12, 2004
3IBC
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BU of 3ibc by Molmil
Crystal Structure of Caspase-7 incomplex with Acetyl-YVAD-CHO
Descriptor: Acetyl-YVAD-CHO, Caspase-7
Authors:Agniswamy, J.
Deposit date:2009-07-15
Release date:2009-09-01
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Conformational similarity in the activation of caspase-3 and -7 revealed by the unliganded and inhibited structures of caspase-7.
Apoptosis, 14, 2009
5I9B
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BU of 5i9b by Molmil
Caspase 3 V266A
Descriptor: ACE-ASP-GLU-VAL-ASK, Caspase-3, SODIUM ION
Authors:Maciag, J.J, Mackenzie, S.H, Tucker, M.B, Schipper, J.L, Swartz, P.D, Clark, A.C.
Deposit date:2016-02-19
Release date:2016-10-26
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Tunable allosteric library of caspase-3 identifies coupling between conserved water molecules and conformational selection.
Proc.Natl.Acad.Sci.USA, 113, 2016
5IBC
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BU of 5ibc by Molmil
Caspase 3 V266I
Descriptor: ACE-ASP-GLU-VAL-ASK, Caspase-3, SODIUM ION
Authors:Maciag, J.J, Mackenzie, S.H, Tucker, M.B, Schipper, J.L, Swartz, P.D, Clark, A.C.
Deposit date:2016-02-22
Release date:2016-10-26
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Tunable allosteric library of caspase-3 identifies coupling between conserved water molecules and conformational selection.
Proc.Natl.Acad.Sci.USA, 113, 2016
5I9T
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BU of 5i9t by Molmil
Caspase 3 V266C
Descriptor: ACE-ASP-GLU-VAL-ASK, ACETATE ION, Caspase-3
Authors:Maciag, J.J, Mackenzie, S.H, Tucker, M.B, Schipper, J.L, Swartz, P.D, Clark, A.C.
Deposit date:2016-02-20
Release date:2016-10-26
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Tunable allosteric library of caspase-3 identifies coupling between conserved water molecules and conformational selection.
Proc.Natl.Acad.Sci.USA, 113, 2016
3ITN
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BU of 3itn by Molmil
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
1RWN
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BU of 1rwn by Molmil
Crystal structure of human caspase-1 in complex with 3-{2-ethyl-6-[4-(quinoxalin-2-ylamino)-benzoylamino]-hexanoylamino}-4-oxo-butyric acid
Descriptor: 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-16
Release date:2004-12-28
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural analysis of caspase-1 inhibitors derived from Tethering.
Acta Crystallogr.,Sect.F, 61, 2005
1RWV
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BU of 1rwv by Molmil
Crystal structure of human caspase-1 in complex with 5-[5-(1-carboxymethyl-2-oxo-propylcarbamoyl)-5-phenyl-pentylsulfamoyl]-2-hydroxy-benzoic acid
Descriptor: 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-PENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Burdett, M.T, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-17
Release date:2004-12-28
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel Caspase-1 Inhibitors Discovered Using Tethering(SM) with Extenders
TO BE PUBLISHED
1RWM
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BU of 1rwm by Molmil
Crystal structure of human caspase-1 in complex with 4-oxo-3-[2-(5-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-thiophen-2-yl)-acetylamino]-pentanoic acid
Descriptor: 4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Waal, N.D, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-16
Release date:2004-12-28
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural analysis of caspase-1 inhibitors derived from Tethering.
Acta Crystallogr.,Sect.F, 61, 2005
1RWW
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BU of 1rww by Molmil
Crystal structure of human caspase-1 in complex with 4-oxo-3-[(6-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-pyridine-3-carbonyl)-amino]-butyric acid
Descriptor: 4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-17
Release date:2004-12-28
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Tethering identifies fragment that yields potent inhibitors of human caspase-1.
Bioorg.Med.Chem.Lett., 16, 2006
5IAR
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BU of 5iar by Molmil
Caspase 3 V266W
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACE-ASP-GLU-VAL-ASK, Caspase-3, ...
Authors:Maciag, J.J, Mackenzie, S.H, Tucker, M.B, Schipper, J.L, Swartz, P.D, Clark, A.C.
Deposit date:2016-02-21
Release date:2016-10-26
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Tunable allosteric library of caspase-3 identifies coupling between conserved water molecules and conformational selection.
Proc.Natl.Acad.Sci.USA, 113, 2016
5IAS
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BU of 5ias by Molmil
Caspase 3 V266Y
Descriptor: ACE-ASP-GLU-VAL-ASK, Caspase-3, SODIUM ION
Authors:Maciag, J.J, Mackenzie, S.H, Tucker, M.B, Schipper, J.L, Swartz, P.D, Clark, A.C.
Deposit date:2016-02-21
Release date:2016-10-26
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Tunable allosteric library of caspase-3 identifies coupling between conserved water molecules and conformational selection.
Proc.Natl.Acad.Sci.USA, 113, 2016
5IBP
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BU of 5ibp by Molmil
Caspase 3 V266M
Descriptor: ACE-ASP-GLU-VAL-ASK, AZIDE ION, Caspase-3
Authors:Maciag, J.J, Mackenzie, S.H, Tucker, M.B, Schipper, J.L, Swartz, P.D, Clark, A.C.
Deposit date:2016-02-22
Release date:2016-10-26
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Tunable allosteric library of caspase-3 identifies coupling between conserved water molecules and conformational selection.
Proc.Natl.Acad.Sci.USA, 113, 2016
5IAJ
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BU of 5iaj by Molmil
Caspase 3 V266L
Descriptor: ACE-ASP-GLU-VAL-ASK, Caspase-3, SODIUM ION
Authors:Maciag, J.J, Mackenzie, S.H, Tucker, M.B, Schipper, J.L, Swartz, P.D, Clark, A.C.
Deposit date:2016-02-21
Release date:2016-10-26
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Tunable allosteric library of caspase-3 identifies coupling between conserved water molecules and conformational selection.
Proc.Natl.Acad.Sci.USA, 113, 2016
1RHU
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BU of 1rhu by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A 5,6,7 TRICYCLIC PEPTIDOMIMETIC INHIBITOR
Descriptor: (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID, Caspase-3
Authors:Becker, J.W, Rotonda, J, Soisson, S.M.
Deposit date:2003-11-14
Release date:2004-05-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis.
J.Med.Chem., 47, 2004
5IC4
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BU of 5ic4 by Molmil
Crystal structure of caspase-3 DEVE peptide complex
Descriptor: Caspase-3 subunit p12, Caspase-3 subunit p17, DEVE peptide
Authors:Seaman, J.E, Julien, O, Lee, P.S, Rettenmaier, T.J, Thomsen, N.D, Wells, J.A.
Deposit date:2016-02-22
Release date:2016-07-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Cacidases: caspases can cleave after aspartate, glutamate and phosphoserine residues.
Cell Death Differ., 23, 2016

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