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1BMQ
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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
分子名称: (3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL}AMINO)-4-OXOBUTANAMIDE, PROTEIN (INTERLEUKIN-1 BETA CONVERTASE)
著者Okamoto, Y, Anan, H, Nakai, E, Morihira, K, Yonetoku, Y, Kurihara, H, Katayama, N, Sakashita, H, Terai, Y, Takeuchi, M, Shibanuma, T, Isomura, Y.
登録日1998-07-24
公開日1998-07-29
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献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
7JL7
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Zebrafish Caspase N213T
分子名称: ASP-GLU-VAL-ASP peptide, Caspase 3, apoptosis-related cysteine protease a
著者Clark, A.C, Swartz, P.D.
登録日2020-07-29
公開日2021-01-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Remodeling hydrogen bond interactions results in relaxed specificity of Caspase-3.
Biosci.Rep., 41, 2021
8WRA
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BU of 8wra by Molmil
The Crystal Structure of CASP1 from Biortus
分子名称: 1,2-ETHANEDIOL, Caspase-1
著者Wang, F, Cheng, W, Yuan, Z, Lin, D, Guo, S.
登録日2023-10-13
公開日2023-11-15
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献The Crystal Structure of CASP1 from Biortus.
To Be Published
8DGZ
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BU of 8dgz by Molmil
Caspase-7 bound to substrate mimic and allosteric inhibitor
分子名称: 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid, Ac-Asp-Glu-Val-Asp-Aldehyde, Caspase-7
著者Propp, J, Kalenkiewicz, A, Kathryn, F.H, Spies, M.A.
登録日2022-06-24
公開日2023-07-05
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Allosteric Tuning of Caspase-7: Establishing the Nexus of Structure and Catalytic Power.
Chemistry, 29, 2023
8DJ3
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Caspase-7 bound to novel allosteric inhibitor
分子名称: 2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid, Caspase-7
著者Propp, J, Kalenkiewicz, A, Kathryn, F.H, Spies, M.A.
登録日2022-06-29
公開日2023-07-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Allosteric Tuning of Caspase-7: Establishing the Nexus of Structure and Catalytic Power.
Chemistry, 29, 2023
5V6Z
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Crystal structure of human caspase-7 soaked with allosteric inhibitor 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid
分子名称: 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid, Caspase-7
著者Vance, N.R, Gakhar, L, Spies, M.A.
登録日2017-03-17
公開日2018-03-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal structure of human caspase-7 soaked with allosteric inhibitor
To Be Published
5V6U
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Crystal structure of human caspase-7 soaked with allosteric inhibitor 2-[(2-acetylphenyl)sulfanyl]benzoic acid
分子名称: 2-[(2-acetylphenyl)sulfanyl]benzoic acid, Caspase-7
著者Vance, N.R, Gakhar, L, Spies, M.A.
登録日2017-03-17
公開日2017-10-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Allosteric Tuning of Caspase-7: A Fragment-Based Drug Discovery Approach.
Angew. Chem. Int. Ed. Engl., 56, 2017
5K20
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Caspase-7 S239E Phosphomimetic
分子名称: Caspase-7 large subunit, Caspase-7 small subunit, FORMIC ACID
著者Eron, S.J, Hardy, J.A.
登録日2016-05-18
公開日2017-01-11
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献PAK2 Phosphorylation Inhibits Caspase-7 by Two Divergent Mechanisms: Slowing Activation and Blocking Substrate Binding
To Be Published
5MTK
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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)
分子名称: (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
著者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.
登録日2017-01-09
公開日2018-02-28
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Playing against the odds: scaffold hopping from 3D-fragments
To Be Published
5MMV
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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)
分子名称: (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
著者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.
登録日2016-12-12
公開日2017-12-20
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献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
7SEO
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BU of 7seo by Molmil
Crystal Structure of Caspase-3 with Peptide Inhibitor Ac-VDV(DAB)D-CHO
分子名称: ACE-VAL-ASP-VAL-DAB-ASP, Caspase-3 subunit p12, Caspase-3 subunit p17
著者Fuller, J.L, Finzel, B.C.
登録日2021-09-30
公開日2022-01-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献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
6NRY
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BU of 6nry by Molmil
Crystal structure of human caspase-4
分子名称: Caspase-4, GLYCEROL
著者Yang, J, Liu, Z, Shi, W, Xiao, T.S.
登録日2019-01-24
公開日2020-07-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.184 Å)
主引用文献Crystal structure of human caspase-4
To Be Published
6NS7
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BU of 6ns7 by Molmil
Crystal structure of murine caspase-11
分子名称: Caspase-11, SULFATE ION
著者Yang, J, Liu, Z, Xiao, T.S.
登録日2019-01-24
公開日2020-07-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structure of murine caspase-11
To Be Published
6W8S
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BU of 6w8s by Molmil
Crystal structure of metacaspase 4 from Arabidopsis
分子名称: Metacaspase-4, SULFATE ION
著者Zhu, P, Yu, X.H, Wang, C, Zhang, Q, Liu, W, McSweeney, S, Shanklin, J, Lam, E, Liu, Q.
登録日2020-03-21
公開日2020-05-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.484 Å)
主引用文献Structural basis for Ca2+-dependent activation of a plant metacaspase.
Nat Commun, 11, 2020
6W8T
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Crystal structure of metacaspase 4 from Arabidopsis (microcrystals treated with calcium)
分子名称: Metacaspase-4, SULFATE ION
著者Zhu, P, Yu, X.H, Wang, C, Zhang, Q, Liu, W, McSweeney, S, Shanklin, J, Lam, E, Liu, Q.
登録日2020-03-21
公開日2020-05-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Structural basis for Ca2+-dependent activation of a plant metacaspase.
Nat Commun, 11, 2020
6W8R
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BU of 6w8r by Molmil
Crystal structure of metacaspase 4 C139A from Arabidopsis
分子名称: Metacaspase-4, SULFATE ION
著者Zhu, P, Yu, X.H, Wang, C, Zhang, Q, Liu, W, McSweeney, S, Shanklin, J, Lam, E, Liu, Q.
登録日2020-03-21
公開日2020-05-20
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.801 Å)
主引用文献Structural basis for Ca2+-dependent activation of a plant metacaspase.
Nat Commun, 11, 2020
7USO
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BU of 7uso by Molmil
Crystal Structure of Caspase-3 with Peptide Inhibitor AcITVKD-CHO
分子名称: Caspase-3 subunit p12, Caspase-3 subunit p17, Peptide Inhibitor AcITVKD-CHO
著者Fuller, J.L, Finzel, B.C.
登録日2022-04-25
公開日2022-06-01
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Characterization of caspase-2 inhibitors based on specific sites of caspase-2-mediated proteolysis.
Arch Pharm, 355, 2022
7USQ
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BU of 7usq by Molmil
Crystal Structure of Caspase-3 with Peptide Inhibitor AcDVPD-CHO
分子名称: Caspase-3 subunit p12, Caspase-3 subunit p17, Peptide Inhibitor AcDVPD-CHO
著者Fuller, J.L, Finzel, B.C.
登録日2022-04-25
公開日2022-06-01
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.71 Å)
主引用文献Characterization of caspase-2 inhibitors based on specific sites of caspase-2-mediated proteolysis.
Arch Pharm, 355, 2022
7USP
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BU of 7usp by Molmil
Crystal Structure of Caspase-3 with Peptide Inhibitor AcITV(Orn)D-CHO
分子名称: Caspase-3 subunit p12, Caspase-3 subunit p17, Peptide Inhibitor AcITV(Orn)D-CHO
著者Fuller, J.L, Finzel, B.C.
登録日2022-04-25
公開日2022-06-01
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Characterization of caspase-2 inhibitors based on specific sites of caspase-2-mediated proteolysis.
Arch Pharm, 355, 2022
6PZP
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BU of 6pzp by Molmil
Crystal structure of caspase-1 in complex with VX-765
分子名称: Caspase-1, N-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide
著者Yang, J, Liu, Z, Xiao, T.S.
登録日2019-08-01
公開日2020-08-05
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Crystal structure of caspase-1 in complex with VX-765
To Be Published
6PX9
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BU of 6px9 by Molmil
Crystal structure of procaspase-8 in complex with covalent small molecule inhibitor 63-R
分子名称: Caspase-8, N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide
著者Xu, J.H, Wolan, D.W.
登録日2019-07-25
公開日2020-01-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.88 Å)
主引用文献Integrative X-ray Structure and Molecular Modeling for the Rationalization of Procaspase-8 Inhibitor Potency and Selectivity.
Acs Chem.Biol., 15, 2020
1CP3
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BU of 1cp3 by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF APOPAIN WITH THE TETRAPEPTIDE INHIBITOR ACE-DVAD-FMC
分子名称: ACETYL-ASP-VAL-ALA-ASP-FLUOROMETHYLKETONE, APOPAIN
著者Mittl, P.R.E, Dimarco, S, Gruetter, M.G.
登録日1996-12-12
公開日1997-12-24
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure of recombinant human CPP32 in complex with the tetrapeptide acetyl-Asp-Val-Ala-Asp fluoromethyl ketone.
J.Biol.Chem., 272, 1997
1F1J
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CRYSTAL STRUCTURE OF CASPASE-7 IN COMPLEX WITH ACETYL-ASP-GLU-VAL-ASP-CHO
分子名称: ACE-ASP-GLU-VAL-ASP-CHO, CASPASE-7 PROTEASE, SULFATE ION
著者Wei, Y, Charifson, P.S.
登録日2000-05-19
公開日2001-05-23
最終更新日2013-07-03
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献The structures of caspases-1, -3, -7 and -8 reveal the basis for substrate and inhibitor selectivity.
Chem.Biol., 7, 2000
1F9E
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CASPASE-8 SPECIFICITY PROBED AT SUBSITE S4: CRYSTAL STRUCTURE OF THE CASPASE-8-Z-DEVD-CHO
分子名称: (PHQ)DEVD, CASPASE-8 ALPHA CHAIN, CASPASE-8 BETA CHAIN
著者Blanchard, H, Donepudi, M, Tschopp, M, Kodandapani, L, Wu, J.C, Grutter, M.G.
登録日2000-07-10
公開日2001-07-10
最終更新日2018-01-24
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Caspase-8 specificity probed at subsite S(4): crystal structure of the caspase-8-Z-DEVD-cho complex.
J.Mol.Biol., 302, 2000
1GFW
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THE 2.8 ANGSTROM CRYSTAL STRUCTURE OF CASPASE-3 (APOPAIN OR CPP32)IN COMPLEX WITH AN ISATIN SULFONAMIDE INHIBITOR.
分子名称: 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE, CASPASE-3 (APOPAIN, P10), ...
著者Concha, N.O, Janson, C.A.
登録日2000-06-16
公開日2000-06-23
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Potent and selective nonpeptide inhibitors of caspases 3 and 7 inhibit apoptosis and maintain cell functionality.
J.Biol.Chem., 275, 2000

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