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PDB: 40 件
8WRA
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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
6BZ9
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Crystal structure of human caspase-1 in complex with Ac-FLTD-CMK
分子名称: Ac-FLTD-CMK, Caspase-1, DI(HYDROXYETHYL)ETHER
著者Xiao, T.S, Yang, J, Liu, Z, Wang, C, Yang, R.
登録日2017-12-22
公開日2018-06-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.796 Å)
主引用文献Mechanism of gasdermin D recognition by inflammatory caspases and their inhibition by a gasdermin D-derived peptide inhibitor.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6F6R
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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
2HBQ
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Crystal structure of wildtype human caspase-1 in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-06-14
公開日2006-06-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A Common Allosteric Site and Mechanism in Caspases
Proc.Natl.Acad.Sci.USA, 103, 2006
3D6M
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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)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Rosen-Wolff, A, Roesler, J, Romanowski, M.J.
登録日2008-05-19
公開日2010-03-02
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
1SC3
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Crystal structure of the human caspase-1 C285A mutant in complex with malonate
分子名称: Interleukin-1 beta convertase, MALONATE ION
著者Romanowski, M.J, Scheer, J.M, O'Brien, T, McDowell, R.S.
登録日2004-02-11
公開日2004-08-10
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structures of a ligand-free and malonate-bound human caspase-1: implications for the mechanism of substrate binding.
Structure, 12, 2004
2H54
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Crystal structure of human caspase-1 (Thr388->Ala) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-05-25
公開日2008-03-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献An allosteric circuit in caspase-1.
J.Mol.Biol., 381, 2008
1RWX
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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
分子名称: 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID, Interleukin-1 beta convertase
著者Romanowski, M.J, Fahr, B.T, O'Brien, T.
登録日2003-12-17
公開日2004-12-28
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Tethering identifies fragment that yields potent inhibitors of human caspase-1.
Bioorg.Med.Chem.Lett., 16, 2006
3D6F
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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)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Rosen-Wolff, A, Roesler, J, Romanowski, M.J.
登録日2008-05-19
公開日2010-03-02
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献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
2HBZ
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BU of 2hbz by Molmil
Crystal structure of human caspase-1 (Arg286->Ala, Glu390->Ala) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, PHQ-VAD-fluoromethylketone inhibitor
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-06-14
公開日2006-06-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Common Allosteric Site and Mechanism in Caspases
Proc.Natl.Acad.Sci.USA, 103, 2006
2H4Y
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BU of 2h4y by Molmil
Crystal structure of human caspase-1 (Arg286->Lys) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-05-25
公開日2008-03-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献An allosteric circuit in caspase-1.
J.Mol.Biol., 381, 2008
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
3D6H
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BU of 3d6h by Molmil
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)
分子名称: Caspase-1, Caspase-1 precursor, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Rosen-Wolff, A, Roesler, J, Romanowski, M.J.
登録日2008-05-19
公開日2010-03-02
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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
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
分子名称: 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID, Interleukin-1 beta convertase
著者Romanowski, M.J, Fahr, B.T, O'Brien, T.
登録日2003-12-16
公開日2004-12-28
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural analysis of caspase-1 inhibitors derived from Tethering.
Acta Crystallogr.,Sect.F, 61, 2005
2H4W
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BU of 2h4w by Molmil
Crystal structure of human caspase-1 (Glu390->Asp) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-05-25
公開日2008-03-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献An allosteric circuit in caspase-1.
J.Mol.Biol., 381, 2008
3E4C
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Procaspase-1 zymogen domain crystal structure
分子名称: Caspase-1, MAGNESIUM ION
著者Elliott, J.M, Rouge, L, Wiesmann, C, Scheer, J.M.
登録日2008-08-11
公開日2008-12-30
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Crystal structure of procaspase-1 zymogen domain reveals insight into inflammatory caspase autoactivation
J.Biol.Chem., 284, 2009
1RWO
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Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-ylamino)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-pentanoic acid
分子名称: 4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID, Interleukin-1 beta convertase
著者Romanowski, M.J, Waal, N.D, Fahr, B.T, O'Brien, T.
登録日2003-12-16
公開日2004-12-28
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural analysis of caspase-1 inhibitors derived from Tethering.
Acta Crystallogr.,Sect.F, 61, 2005
1RWV
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Crystal structure of human caspase-1 in complex with 5-[5-(1-carboxymethyl-2-oxo-propylcarbamoyl)-5-phenyl-pentylsulfamoyl]-2-hydroxy-benzoic acid
分子名称: 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-PENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID, Interleukin-1 beta convertase
著者Romanowski, M.J, Burdett, M.T, Fahr, B.T, O'Brien, T.
登録日2003-12-17
公開日2004-12-28
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Novel Caspase-1 Inhibitors Discovered Using Tethering(SM) with Extenders
TO BE PUBLISHED
1SC4
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Crystal structure of the human caspase-1 C285A mutant after removal of malonate
分子名称: Interleukin-1 beta convertase
著者Romanowski, M.J, Scheer, J.M, O'Brien, T, McDowell, R.S.
登録日2004-02-11
公開日2004-08-10
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal structures of a ligand-free and malonate-bound human caspase-1: implications for the mechanism of substrate binding.
Structure, 12, 2004
2HBY
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BU of 2hby by Molmil
Crystal structure of human caspase-1 (Glu390->Ala) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-06-14
公開日2006-06-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献A Common Allosteric Site and Mechanism in Caspases
Proc.Natl.Acad.Sci.USA, 103, 2006
2H51
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BU of 2h51 by Molmil
Crystal structure of human caspase-1 (Glu390->Asp and Arg286->Lys) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-05-25
公開日2008-03-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献An allosteric circuit in caspase-1.
J.Mol.Biol., 381, 2008
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
1RWP
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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
分子名称: 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID, Interleukin-1 beta convertase
著者Romanowski, M.J, Fahr, B.T, O'Brien, T.
登録日2003-12-16
公開日2004-12-28
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural analysis of caspase-1 inhibitors derived from Tethering.
Acta Crystallogr.,Sect.F, 61, 2005
2HBR
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Crystal structure of human caspase-1 (Arg286->Ala) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-06-14
公開日2006-06-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A Common Allosteric Site and Mechanism in Caspases
Proc.Natl.Acad.Sci.USA, 103, 2006
2H48
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Crystal structure of human caspase-1 (Cys362->Ala, Cys364->Ala, Cys397->Ala) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase 1, isoform gamma, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-05-23
公開日2006-06-06
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A common allosteric site and mechanism in caspases
Proc.Natl.Acad.Sci.USA, 103, 2006

 

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