8F96
 
 | | Compound 3 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F9A
 | | Compound 11 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F9C
 | | Compound 20 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F9D
 | | Compound 21 bound to procaspase-6 | | Descriptor: | 1,2-ETHANEDIOL, 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8FBV
 | | Compound 7 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-30 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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1JXQ
 | | Structure of cleaved, CARD domain deleted Caspase-9 | | Descriptor: | Caspase-9, benzoxycarbonyl-Val-Ala-Asp-fluoromethyl ketone Inhibitor | | Authors: | Renatus, M, Stennicke, H.R, Scott, F.L, Liddington, R.C, Salvesen, G.S. | | Deposit date: | 2001-09-08 | | Release date: | 2001-12-12 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dimer formation drives the activation of the cell death protease caspase 9.
Proc.Natl.Acad.Sci.USA, 98, 2001
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1K86
 | | Crystal structure of caspase-7 | | Descriptor: | caspase-7 | | Authors: | Chai, J, Wu, Q, Shiozaki, E, Srinivasa, S.M, Alnemri, E.S, Shi, Y. | | Deposit date: | 2001-10-23 | | Release date: | 2001-11-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of a procaspase-7 zymogen: mechanisms of activation and substrate binding
Cell(Cambridge,Mass.), 107, 2001
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1K88
 | | Crystal structure of procaspase-7 | | Descriptor: | procaspase-7 | | Authors: | Chai, J, Wu, Q, Shiozaki, E, Srinivasa, S.M, Alnemri, E.S, Shi, Y. | | Deposit date: | 2001-10-23 | | Release date: | 2001-11-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of a procaspase-7 zymogen: mechanisms of activation and substrate binding
Cell(Cambridge,Mass.), 107, 2001
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3V4O
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3V6L
 | | Crystal Structure of caspase-6 inactivation mutation | | Descriptor: | Caspase-6 | | Authors: | Cao, Q, Wang, X.J, Liu, D.F, Li, L.F, Su, X.D. | | Deposit date: | 2011-12-20 | | Release date: | 2012-03-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibitory mechanism of caspase-6 phosphorylation revealed by crystal structures, molecular dynamics simulations, and biochemical assays
J.Biol.Chem., 287, 2012
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3V6M
 | | Inhibition of caspase-6 activity by single mutation outside the active site | | Descriptor: | Caspase-6 | | Authors: | Cao, Q, Wang, X.J, Liu, D.F, Li, L.F, Su, X.D. | | Deposit date: | 2011-12-20 | | Release date: | 2012-03-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.692 Å) | | Cite: | Inhibitory mechanism of caspase-6 phosphorylation revealed by crystal structures, molecular dynamics simulations, and biochemical assays
J.Biol.Chem., 287, 2012
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1M72
 | | Crystal Structure of Caspase-1 from Spodoptera frugiperda | | Descriptor: | 1,2-ETHANEDIOL, Ace-Asp-Glu-Val-Asp-chloromethylketone, Caspase-1 | | Authors: | Forsyth, C.M, Lemongello, D, Friesen, P.D, Fisher, A.J. | | Deposit date: | 2002-07-18 | | Release date: | 2004-01-20 | | Last modified: | 2013-02-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of an invertebrate caspase.
J.Biol.Chem., 279, 2004
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4AFR
 | | THE STRUCTURE OF METACASPASE 2 (C213A MUTANT) FROM T. BRUCEI | | Descriptor: | METACASPASE | | Authors: | McLuskey, K, Rudolf, J, Isaacs, N.W, Coombs, G.H, Moss, C.X, Mottram, J.C. | | Deposit date: | 2012-01-23 | | Release date: | 2012-05-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of a Trypanosoma Brucei Metacaspase.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4AFV
 | | THE STRUCTURE OF METACASPASE 2 FROM T. BRUCEI DETERMINED IN THE PRESENCE OF CALCIUM CHLORIDE | | Descriptor: | METACASPASE MCA2 | | Authors: | McLuskey, K, Rudolf, J, Isaacs, N.W, Coombs, G.H, Moss, C.X, Mottram, J.C. | | Deposit date: | 2012-01-23 | | Release date: | 2012-05-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structure of a Trypanosoma Brucei Metacaspase.
Proc.Natl.Acad.Sci.USA, 109, 2012
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1NME
 | | Structure of Casp-3 with tethered salicylate | | Descriptor: | 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID, 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID, Caspase-3 | | Authors: | Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, B, DeLano, W, Choong, I.C, Flanagan, M, Lee, D, O'Brian, T. | | Deposit date: | 2003-01-09 | | Release date: | 2003-03-11 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | In situ assembly of enzyme inhibitors using extended tethering.
Nat.Biotechnol., 21, 2003
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1NMS
 | | Caspase-3 tethered to irreversible inhibitor | | Descriptor: | 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID, Caspase-3 | | Authors: | Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, R.L, DeLano, W.L, Choong, I.C, Flanagan, W.M, Lee, D, O'Brian, T. | | Deposit date: | 2003-01-10 | | Release date: | 2003-03-11 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | In situ assembly of enzyme inhibitors using extended tethering.
Nat.Biotechnol., 21, 2003
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1NMQ
 | | Extendend Tethering: In Situ Assembly of Inhibitors | | Descriptor: | 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID, Caspase-3 | | Authors: | Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, R.L, DeLano, W, Choong, I.C, Flanagan, M, Lee, D, O'Brian, T. | | Deposit date: | 2003-01-10 | | Release date: | 2003-03-11 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | In situ assembly of enzyme inhibitors using extended tethering.
Nat.Biotechnol., 21, 2003
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7USO
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7USQ
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7USP
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7WR0
 | | P32 of caspase-4 C258A mutant | | Descriptor: | Caspase-4 | | Authors: | Hou, Y.J, Zeng, H, Shao, F, Ding, J. | | Deposit date: | 2022-01-26 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural mechanisms of calmodulin activation of Shigella effector OspC3 to ADP-riboxanate caspase-4/11 and block pyroptosis.
Nat.Struct.Mol.Biol., 30, 2023
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7QP0
 | | Crystal structure of metacaspase from candida glabrata with magnesium | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, Metacaspase-1 | | Authors: | Conchou, L, Ballut, L, Violot, S, Aghajari, N. | | Deposit date: | 2021-12-30 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and molecular determinants of Candida glabrata metacaspase maturation and activation by calcium.
Commun Biol, 5, 2022
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7QP1
 | | Crystal structure of metacaspase from candida glabrata with calcium | | Descriptor: | CALCIUM ION, CHLORIDE ION, Metacaspase-1 | | Authors: | Conchou, L, Ballut, L, Violot, S, Aghajari, N. | | Deposit date: | 2021-12-30 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural and molecular determinants of Candida glabrata metacaspase maturation and activation by calcium.
Commun Biol, 5, 2022
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7RNB
 | | Crystal structure of caspase-3 with inhibitor Ac-VDRVD-CHO | | Descriptor: | Ac-VDRVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 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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7RNE
 | | Crystal structure of caspase-3 with inhibitor Ac-YKPVD-CHO | | Descriptor: | Ac-YKPVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.73 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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