8EQI
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![BU of 8eqi by Molmil](/molmil-images/mine/8eqi) | |
6GXA
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![BU of 6gxa by Molmil](/molmil-images/mine/6gxa) | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 2 | Descriptor: | (~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-06-27 | Release date: | 2018-08-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis. ChemMedChem, 13, 2018
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6G3O
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![BU of 6g3o by Molmil](/molmil-images/mine/6g3o) | Crystal structure of human HDAC2 in complex with (R)-6-[3,4-Dioxo-2-(4-trifluoromethoxy-phenylamino)-cyclobut-1-enylamino]-heptanoic acid hydroxyamide | Descriptor: | (6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide, CALCIUM ION, Histone deacetylase 2, ... | Authors: | Isabet, T, Aurelly, M, Chantalat, L, Thoreau, E. | Deposit date: | 2018-03-26 | Release date: | 2018-06-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma. Bioorg. Med. Chem. Lett., 28, 2018
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4ZUR
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![BU of 4zur by Molmil](/molmil-images/mine/4zur) | Crystal structure of acetylpolyamine amidohydrolase from Mycoplana ramosa in complex with a hydroxamate inhibitor | Descriptor: | 7-amino-N-hydroxyheptanamide, AMMONIUM ION, Acetylpolyamine aminohydrolase, ... | Authors: | Decroos, C, Christianson, D.W. | Deposit date: | 2015-05-17 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Design, Synthesis, and Evaluation of Polyamine Deacetylase Inhibitors, and High-Resolution Crystal Structures of Their Complexes with Acetylpolyamine Amidohydrolase. Biochemistry, 54, 2015
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6GXW
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![BU of 6gxw by Molmil](/molmil-images/mine/6gxw) | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 4 | Descriptor: | (~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-06-27 | Release date: | 2018-08-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.071 Å) | Cite: | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis. ChemMedChem, 13, 2018
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4ZUN
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![BU of 4zun by Molmil](/molmil-images/mine/4zun) | Crystal structure of acetylpolyamine amidohydrolase from Mycoplana ramosa in complex with a thiol inhibitor | Descriptor: | 5-[(3-aminopropyl)amino]pentane-1-thiol, Acetylpolyamine aminohydrolase, GLYCEROL, ... | Authors: | Decroos, C, Christianson, D.W. | Deposit date: | 2015-05-17 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design, Synthesis, and Evaluation of Polyamine Deacetylase Inhibitors, and High-Resolution Crystal Structures of Their Complexes with Acetylpolyamine Amidohydrolase. Biochemistry, 54, 2015
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4ZUP
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![BU of 4zup by Molmil](/molmil-images/mine/4zup) | Crystal structure of acetylpolyamine amidohydrolase from Mycoplana ramosa in complex with a hydroxamate inhibitor | Descriptor: | 5-amino-N-hydroxypentanamide, Acetylpolyamine aminohydrolase, GLYCEROL, ... | Authors: | Decroos, C, Christianson, D.W. | Deposit date: | 2015-05-17 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.421 Å) | Cite: | Design, Synthesis, and Evaluation of Polyamine Deacetylase Inhibitors, and High-Resolution Crystal Structures of Their Complexes with Acetylpolyamine Amidohydrolase. Biochemistry, 54, 2015
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3Q9E
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![BU of 3q9e by Molmil](/molmil-images/mine/3q9e) | Crystal structure of H159A APAH complexed with acetylspermine | Descriptor: | Acetylpolyamine amidohydrolase, N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide, POTASSIUM ION, ... | Authors: | Lombardi, P.M, Christianson, D.W. | Deposit date: | 2011-01-07 | Release date: | 2011-03-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of prokaryotic polyamine deacetylase reveals evolutionary functional relationships with eukaryotic histone deacetylases . Biochemistry, 50, 2011
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3Q9B
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![BU of 3q9b by Molmil](/molmil-images/mine/3q9b) | Crystal Structure of APAH complexed with M344 | Descriptor: | 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, Acetylpolyamine amidohydrolase, DIMETHYL SULFOXIDE, ... | Authors: | Lombardi, P.M, Christianson, D.W. | Deposit date: | 2011-01-07 | Release date: | 2011-03-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure of prokaryotic polyamine deacetylase reveals evolutionary functional relationships with eukaryotic histone deacetylases . Biochemistry, 50, 2011
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3Q9F
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![BU of 3q9f by Molmil](/molmil-images/mine/3q9f) | Crystal Structure of APAH complexed with CAPS | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, Acetylpolyamine amidohydrolase, PHOSPHATE ION, ... | Authors: | Lombardi, P.M, Christianson, D.W. | Deposit date: | 2011-01-07 | Release date: | 2011-03-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure of prokaryotic polyamine deacetylase reveals evolutionary functional relationships with eukaryotic histone deacetylases . Biochemistry, 50, 2011
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7LTG
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![BU of 7ltg by Molmil](/molmil-images/mine/7ltg) | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH APICIDIN | Descriptor: | (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Beshore, D.C. | Deposit date: | 2021-02-19 | Release date: | 2021-05-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction. Acs Med.Chem.Lett., 12, 2021
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7LTK
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![BU of 7ltk by Molmil](/molmil-images/mine/7ltk) | |
7LTL
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![BU of 7ltl by Molmil](/molmil-images/mine/7ltl) | |
7MOY
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![BU of 7moy by Molmil](/molmil-images/mine/7moy) | Structure of HDAC2 in complex with an inhibitor (compound 19) | Descriptor: | (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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6ZW1
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![BU of 6zw1 by Molmil](/molmil-images/mine/6zw1) | X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with an inhibitor SW101 | Descriptor: | 1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide, GLYCEROL, Histone deacetylase 6, ... | Authors: | Barinka, C, Motlova, L, Ustinova, K. | Deposit date: | 2020-07-27 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Tetrahydroquinoline-Capped Histone Deacetylase 6 Inhibitor SW-101 Ameliorates Pathological Phenotypes in a Charcot-Marie-Tooth Type 2A Mouse Model. J.Med.Chem., 64, 2021
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7MOS
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![BU of 7mos by Molmil](/molmil-images/mine/7mos) | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 4) | Descriptor: | (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.704 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOT
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![BU of 7mot by Molmil](/molmil-images/mine/7mot) | Structure of HDAC2 in complex with an inhibitor (compound 9) | Descriptor: | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOX
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![BU of 7mox by Molmil](/molmil-images/mine/7mox) | Structure of HDAC2 in complex with an inhibitor (compound 14) | Descriptor: | (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOZ
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![BU of 7moz by Molmil](/molmil-images/mine/7moz) | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 25) | Descriptor: | (1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name), CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.543 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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8G20
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![BU of 8g20 by Molmil](/molmil-images/mine/8g20) | |
8G1Z
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![BU of 8g1z by Molmil](/molmil-images/mine/8g1z) | |
6CGP
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![BU of 6cgp by Molmil](/molmil-images/mine/6cgp) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with MAIP-032 | Descriptor: | 1,2-ETHANEDIOL, Hdac6 protein, N-hydroxy-4-[(2-propylimidazo[1,2-a]pyridin-3-yl)amino]benzamide, ... | Authors: | Osko, J.D, Christianson, D.W. | Deposit date: | 2018-02-20 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Multicomponent Synthesis and Binding Mode of Imidazo[1,2- a]pyridine-Capped Selective HDAC6 Inhibitors. Org. Lett., 20, 2018
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6CSP
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![BU of 6csp by Molmil](/molmil-images/mine/6csp) | |
8GD4
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![BU of 8gd4 by Molmil](/molmil-images/mine/8gd4) | Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with DMFO Inhibitor 6 | Descriptor: | 2-(benzylamino)-N'-(difluoroacetyl)pyrimidine-5-carbohydrazide, Hdac6 protein, POTASSIUM ION, ... | Authors: | Watson, P.R, Craigin, A.D, Christianson, D.W. | Deposit date: | 2023-03-03 | Release date: | 2023-10-04 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Difluoromethyl-1,3,4-oxadiazoles Are Selective, Mechanism-Based, and Essentially Irreversible Inhibitors of Histone Deacetylase 6 . J.Med.Chem., 66, 2023
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6CSS
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![BU of 6css by Molmil](/molmil-images/mine/6css) | |