2K7Z
 
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3R7N
 | | Caspase-2 bound with two copies of Ac-DVAD-CHO | | Descriptor: | Caspase-2 subunit p12, Caspase-2 subunit p18, Peptide Inhibitor (ACE)DVAD-CHO | | Authors: | Tang, Y, Wells, J, Arkin, M. | | Deposit date: | 2011-03-22 | | Release date: | 2011-07-27 | | Last modified: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structural and enzymatic insights into caspase-2 protein substrate recognition and catalysis.
J.Biol.Chem., 286, 2011
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7SEO
 | | Crystal Structure of Caspase-3 with Peptide Inhibitor Ac-VDV(DAB)D-CHO | | Descriptor: | ACE-VAL-ASP-VAL-DAB-ASP, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | Fuller, J.L, Finzel, B.C. | | Deposit date: | 2021-09-30 | | Release date: | 2022-01-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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8A53
 | | Crystal structure of AtMCA-IIf C147A (metacaspase 9) from Arabidopsis thaliana | | Descriptor: | Metacaspase-9, NITRATE ION | | Authors: | Sabljic, I, Stael, S, Stahlberg, J, Bozhkov, P. | | Deposit date: | 2022-06-14 | | Release date: | 2023-05-31 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-function study of a Ca 2+ -independent metacaspase involved in lateral root emergence.
Proc.Natl.Acad.Sci.USA, 120, 2023
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1BMQ
 | | CRYSTAL STRUCTURE OF THE COMPLEX OF INTERLEUKIN-1BETA CONVERTING ENZYME (ICE) WITH A PEPTIDE BASED INHIBITOR, (3S )-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL }AMINO)-4-OXOBUTANAMIDE | | Descriptor: | (3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL}AMINO)-4-OXOBUTANAMIDE, PROTEIN (INTERLEUKIN-1 BETA CONVERTASE) | | Authors: | Okamoto, Y, Anan, H, Nakai, E, Morihira, K, Yonetoku, Y, Kurihara, H, Katayama, N, Sakashita, H, Terai, Y, Takeuchi, M, Shibanuma, T, Isomura, Y. | | Deposit date: | 1998-07-24 | | Release date: | 1998-07-29 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Peptide based interleukin-1 beta converting enzyme (ICE) inhibitors: synthesis, structure activity relationships and crystallographic study of the ICE-inhibitor complex.
Chem.Pharm.Bull., 47, 1999
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7JL7
 | | Zebrafish Caspase N213T | | Descriptor: | ASP-GLU-VAL-ASP peptide, Caspase 3, apoptosis-related cysteine protease a | | Authors: | Clark, A.C, Swartz, P.D. | | Deposit date: | 2020-07-29 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Remodeling hydrogen bond interactions results in relaxed specificity of Caspase-3.
Biosci.Rep., 41, 2021
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6F6R
 | | Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide | | Descriptor: | (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid, Caspase-1, SULFATE ION | | Authors: | Fournier, J.F, Clary, L, Chambon, S, Dumais, L, Harris, C.S, Millois-Barbuis, C, Pierre, R, Talano, S, Thoreau, E, Aubert, J, Aurelly, M, Bouix-Peter, C, Brethon, A, Chantalat, L, Christin, O, Comino, C, El-Bazbouz, G, Ghilini, A.L, Isabet, T, Lardy, C, Luzy, A.P, Mathieu, C, Mebrouk, K, Orfila, D, Pascau, J, Reverse, K, Roche, D, Rodeschini, V, Hennequin, L.F. | | Deposit date: | 2017-12-06 | | Release date: | 2018-05-02 | | Last modified: | 2018-05-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne.
J. Med. Chem., 61, 2018
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5MTK
 | | Crystal structure of human Caspase-1 with (3S,6S,10aS)-N-((2S,3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-6-(isoquinoline-1-carboxamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide (PGE-3935199) | | Descriptor: | (3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid, Caspase-1 | | Authors: | Brethon, A, Chantalat, L, Christin, O, Clary, L, Fournier, J.F, Gastreich, M, Harris, C, Pascau, J, Isabet, T, Rodeschin, V, Thoreau, E, Roche, D. | | Deposit date: | 2017-01-09 | | Release date: | 2018-02-28 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Playing against the odds: scaffold hopping from 3D-fragments
To Be Published
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1QTN
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5K20
 | | Caspase-7 S239E Phosphomimetic | | Descriptor: | Caspase-7 large subunit, Caspase-7 small subunit, FORMIC ACID | | Authors: | Eron, S.J, Hardy, J.A. | | Deposit date: | 2016-05-18 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | PAK2 Phosphorylation Inhibits Caspase-7 by Two Divergent Mechanisms: Slowing Activation and Blocking Substrate Binding
To Be Published
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5MMV
 | | Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1) | | Descriptor: | (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid, Caspase-1 | | Authors: | Brethon, A, Chantalat, L, Christin, O, Clary, L, Fournier, J.F, Gastreich, M, Harris, C, Pascau, J, Isabet, T, Rodeschin, V, Thoreau, E, Roche, D. | | Deposit date: | 2016-12-12 | | Release date: | 2017-12-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1)
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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1QX3
 | | Conformational restrictions in the active site of unliganded human caspase-3 | | Descriptor: | Apopain | | Authors: | Ni, C.-Z, Li, C, Wu, J.C, Spada, A.P, Ely, K.R. | | Deposit date: | 2003-09-04 | | Release date: | 2003-10-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Conformational restrictions in the active site of unliganded human caspase-3
J.MOL.RECOG., 16, 2003
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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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6NRY
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6PZP
 | | Crystal structure of caspase-1 in complex with VX-765 | | Descriptor: | Caspase-1, N-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide | | Authors: | Yang, J, Liu, Z, Xiao, T.S. | | Deposit date: | 2019-08-01 | | Release date: | 2020-08-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal structure of caspase-1 in complex with VX-765
To Be Published
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5V6Z
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8DGZ
 | | Caspase-7 bound to substrate mimic and allosteric inhibitor | | Descriptor: | 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid, Ac-Asp-Glu-Val-Asp-Aldehyde, Caspase-7 | | Authors: | Propp, J, Kalenkiewicz, A, Kathryn, F.H, Spies, M.A. | | Deposit date: | 2022-06-24 | | Release date: | 2023-07-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Allosteric Tuning of Caspase-7: Establishing the Nexus of Structure and Catalytic Power.
Chemistry, 29, 2023
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8DJ3
 | | Caspase-7 bound to novel allosteric inhibitor | | Descriptor: | 2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid, Caspase-7 | | Authors: | Propp, J, Kalenkiewicz, A, Kathryn, F.H, Spies, M.A. | | Deposit date: | 2022-06-29 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Allosteric Tuning of Caspase-7: Establishing the Nexus of Structure and Catalytic Power.
Chemistry, 29, 2023
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5V6U
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6NS7
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6PX9
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5JFT
 | | Zebra Fish Caspase-3 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ACE-ASP-GLU-VAL-ASK, ... | | Authors: | Tucker, M.B, MacKenzie, S.H, Maciag, J.J, Dirscherl, H, Swartz, P.D, Yoder, J.A, Hamilton, P.T, Clark, A.C. | | Deposit date: | 2016-04-19 | | Release date: | 2016-10-26 | | Last modified: | 2016-11-02 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Phage display and structural studies reveal plasticity in substrate specificity of caspase-3a from zebrafish.
Protein Sci., 25, 2016
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2P2C
 | | Inhibition of caspase-2 by a designed ankyrin repeat protein (DARPin) | | Descriptor: | Caspase-2 | | Authors: | Roschitzki Voser, H, Briand, C, Capitani, G, Gruetter, M.G. | | Deposit date: | 2007-03-07 | | Release date: | 2007-05-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | Inhibition of Caspase-2 by a Designed Ankyrin Repeat Protein: Specificity, Structure, and Inhibition Mechanism.
Structure, 15, 2007
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2NN3
 | | structure of pro-sf-caspase-1 | | Descriptor: | Caspase-1 | | Authors: | Fisher, A.J, Ni, L. | | Deposit date: | 2006-10-23 | | Release date: | 2007-10-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Pro-sfcapsase-1, structural insights into activation mechanism of caspases
To be Published
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