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4FXO
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Zinc-mediated allosteric inhibiton of caspase-6
分子名称: Caspase-6, ZINC ION
著者Velazquez-Delgado, E.M, Hardy, J.A.
登録日2012-07-03
公開日2012-08-22
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Zinc-mediated Allosteric Inhibition of Caspase-6.
J.Biol.Chem., 287, 2012
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
8A53
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Crystal structure of AtMCA-IIf C147A (metacaspase 9) from Arabidopsis thaliana
分子名称: Metacaspase-9, NITRATE ION
著者Sabljic, I, Stael, S, Stahlberg, J, Bozhkov, P.
登録日2022-06-14
公開日2023-05-31
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure-function study of a Ca 2+ -independent metacaspase involved in lateral root emergence.
Proc.Natl.Acad.Sci.USA, 120, 2023
3BIJ
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BU of 3bij by Molmil
Crystal structure of protein GSU0716 from Geobacter sulfurreducens. Northeast Structural Genomics target GsR13
分子名称: Uncharacterized protein GSU0716
著者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)
登録日2007-11-30
公開日2007-12-11
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal structure of protein GSU0716 from Geobacter sulfurreducens.
To be Published
8FBV
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BU of 8fbv by Molmil
Compound 7 bound to procaspase-6
分子名称: 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6
著者Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R.
登録日2022-11-30
公開日2023-12-13
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (2.86 Å)
主引用文献Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
7JL7
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BU of 7jl7 by Molmil
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
2AR9
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BU of 2ar9 by Molmil
Crystal structure of a dimeric caspase-9
分子名称: Caspase-9, D-MALATE
著者Chao, Y, Shiozaki, E.N, Srinivassula, S.M, Rigotti, D.J, Fairman, R, Shi, Y.
登録日2005-08-19
公開日2005-10-11
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Engineering a Dimeric Caspase-9: A Re-Evaluation of the Induced Proximity Model for Caspase Activation
PLOS BIOL., 3, 2005
5MTK
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BU of 5mtk by Molmil
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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BU of 5mmv by Molmil
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
5V6Z
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BU of 5v6z by Molmil
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
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
1BMQ
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BU of 1bmq by Molmil
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
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
5V6U
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BU of 5v6u by Molmil
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
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
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
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
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
6F6R
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BU of 6f6r by Molmil
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
分子名称: (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
著者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.
登録日2017-12-06
公開日2018-05-02
最終更新日2018-05-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne.
J. Med. Chem., 61, 2018
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
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
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
4PS1
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Caspase-8 specific unnatural amino acid peptides
分子名称: (BAL)LQ(HYP)(1U8) PEPTIDE, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Caspase-8
著者Wolan, D.W, Vickers, C.J, Gonzalez-Paez, G.E.
登録日2014-03-06
公開日2015-01-21
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.731 Å)
主引用文献Selective inhibition of initiator versus executioner caspases using small peptides containing unnatural amino acids.
Acs Chem.Biol., 9, 2014
1F1J
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BU of 1f1j by Molmil
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
4PS0
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Caspase-8 specific unnatural amino acid peptides
分子名称: (BAL)LQ(HYP)(1U8) PEPTIDE, Caspase-3
著者Wolan, D.W, Vickers, C.J, Gonzalez-Paez, G.E.
登録日2014-03-06
公開日2015-01-21
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Selective inhibition of initiator versus executioner caspases using small peptides containing unnatural amino acids.
Acs Chem.Biol., 9, 2014

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