5ANQ
 
 | | inhibitors of JumonjiC domain-containing histone demethylases | | Descriptor: | 2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid, CHLORIDE ION, FE (II) ION, ... | | Authors: | Roatsch, M, Robaa, D, Pippel, M, Nettleship, J.E, Reddivari, Y, Bird, L.E, Hoffmann, I, Franz, H, Owens, R.J, Schuele, R, Flaig, R, Sippl, W, Jung, M. | | Deposit date: | 2015-09-07 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Substituted 2-(2-Aminopyrimidin-4-Yl)Pyridine-4-Carboxylates as Potent Inhibitors of Jumonjic Domain-Containing Histone Demethylases.
Fut.Med.Chem., 8, 2016
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4RMG
 | | Human Sirt2 in complex with SirReal2 and NAD+ | | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide, NAD-dependent protein deacetylase sirtuin-2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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4RMI
 | | Human Sirt2 in complex with SirReal1 and Ac-Lys-OTC peptide | | Descriptor: | Ac-Lys-OTC peptide, N-(5-benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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4RMJ
 | | Human Sirt2 in complex with ADP ribose and nicotinamide | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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4RMH
 | | Human Sirt2 in complex with SirReal2 and Ac-Lys-H3 peptide | | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide, Ac-Lys-H3 peptide, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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4UTV
 | | Crystal structure of zebrafish Sirtuin 5 in complex with 3-phenyl- succinylated CPS1-peptide | | Descriptor: | (2R)-2-phenylbutanedioic acid, (2S)-2-phenylbutanedioic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Pannek, M, Gertz, M, Steegborn, C. | | Deposit date: | 2014-07-23 | | Release date: | 2014-08-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Chemical Probing of the Human Sirtuin 5 Active Site Reveals its Substrate Acyl Specificity and Peptide-Based Inhibitors.
Angew.Chem.Int.Ed.Engl., 53, 2014
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6TLD
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor 2 | | Descriptor: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | | Authors: | Shaik, T.B, Romier, C. | | Deposit date: | 2019-12-02 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Triazole-Based smHDAC8 Inhibitors.
Chemmedchem, 15, 2020
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8OWZ
 | | Crystal structure of human Sirt2 in complex with a triazole-based SirReal | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide, ... | | Authors: | Friedrich, F, Zhang, L, Schiedel, M, Einsle, O, Jung, M. | | Deposit date: | 2023-04-28 | | Release date: | 2023-11-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Development of First-in-Class Dual Sirt2/HDAC6 Inhibitors as Molecular Tools for Dual Inhibition of Tubulin Deacetylation.
J.Med.Chem., 66, 2023
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2VCG
 | | Crystal structure of a HDAC-like protein HDAH from Bordetella sp. with the bound inhibitor ST-17 | | Descriptor: | CHLORIDE ION, GLYCEROL, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ... | | Authors: | Dickmanns, A, Strasser, A, Ficner, R. | | Deposit date: | 2007-09-24 | | Release date: | 2008-01-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Phenylalanine-Containing Hydroxamic Acids as Selective Inhibitors of Class Iib Histone Deacetylases (Hdacs).
Bioorg.Med.Chem., 16, 2008
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5FUE
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5W5K
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with KV70 | | Descriptor: | 10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium, Histone deacetylase 6, POTASSIUM ION, ... | | Authors: | Porter, N.J, Christianson, D.W. | | Deposit date: | 2017-06-15 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Synthesis and Biological Investigation of Phenothiazine-Based Benzhydroxamic Acids as Selective Histone Deacetylase 6 Inhibitors.
J.Med.Chem., 62, 2019
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4YU2
 | | Crystal structure of DYRK1A with harmine-derivatized AnnH-75 inhibitor | | Descriptor: | (1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | Authors: | Chaikuad, A, Wurzlbauer, A, Nowak, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-03-18 | | Release date: | 2015-03-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | How to Separate Kinase Inhibition from Undesired Monoamine Oxidase A Inhibition-The Development of the DYRK1A Inhibitor AnnH75 from the Alkaloid Harmine.
Molecules, 25, 2020
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7P3S
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 12 | | Descriptor: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | | Authors: | Shaik, T.B, Romier, C. | | Deposit date: | 2021-07-08 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.546 Å) | | Cite: | Synthesis, structure-activity relationships, cocrystallization and cellular characterization of novel smHDAC8 inhibitors for the treatment of schistosomiasis.
Eur.J.Med.Chem., 225, 2021
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7Q1B
 | | Crystal structure of Trypanosoma cruzi histone deacetylase DAC2 complexed with Quisinostat | | Descriptor: | 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide, GLYCEROL, Histone deacetylase DAC2, ... | | Authors: | Marek, M, Ramos-Morales, E, Romier, C. | | Deposit date: | 2021-10-18 | | Release date: | 2021-12-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Species-selective targeting of pathogens revealed by the atypical structure and active site of Trypanosoma cruzi histone deacetylase DAC2.
Cell Rep, 37, 2021
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7Q1C
 | | Crystal structure of Trypanosoma cruzi histone deacetylase DAC2 complexed with a hydroxamate inhibitor | | Descriptor: | (E)-3-dibenzofuran-4-yl-N-oxidanyl-prop-2-enamide, Histone deacetylase DAC2, POTASSIUM ION, ... | | Authors: | Ramos-Morales, E, Marek, M, Romier, C. | | Deposit date: | 2021-10-18 | | Release date: | 2021-12-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Species-selective targeting of pathogens revealed by the atypical structure and active site of Trypanosoma cruzi histone deacetylase DAC2.
Cell Rep, 37, 2021
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8G20
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8G1Z
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6FLG
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6FKZ
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6FKY
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6FU1
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a n-alkyl hydroxamate | | Descriptor: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | | Authors: | Marek, M, Shaik, T.B, Romier, C. | | Deposit date: | 2018-02-26 | | Release date: | 2019-03-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.548 Å) | | Cite: | A Novel Class of Schistosoma mansoni Histone Deacetylase 8 (HDAC8) Inhibitors Identified by Structure-Based Virtual Screening and In Vitro Testing.
Molecules, 23, 2018
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5DY4
 | | Crystal structure of human Sirt2 in complex with a brominated 2nd generation SirReal inhibitor and NAD+ | | Descriptor: | N-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide, NAD-dependent protein deacetylase sirtuin-2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Rumpf, T, Gerhardt, S, Einsle, O, Jung, M. | | Deposit date: | 2015-09-24 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Aminothiazoles as Potent and Selective Sirt2 Inhibitors: A Structure-Activity Relationship Study.
J.Med.Chem., 59, 2016
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5DY5
 | | Crystal structure of human Sirt2 in complex with a SirReal probe fragment | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Rumpf, T, Gerhardt, S, Einsle, O, Jung, M. | | Deposit date: | 2015-09-24 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Development of an Affinity Probe for Sirtuin 2.
Angew.Chem.Int.Ed.Engl., 55, 2016
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7U6B
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7U6A
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