6PZO
 
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6PZU
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6R0K
 | | X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with a inhibitor SS208 | | Descriptor: | 5-[2-[(3,4-dichlorophenyl)carbonylamino]ethyl]-~{N}-oxidanyl-1,2-oxazole-3-carboxamide, Histone deacetylase 6, POTASSIUM ION, ... | | Authors: | Barinka, C, Ustinova, K, Motlova, L, Pavlicek, J. | | Deposit date: | 2019-03-13 | | Release date: | 2019-10-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Discovery of a New Isoxazole-3-hydroxamate-Based Histone Deacetylase 6 Inhibitor SS-208 with Antitumor Activity in Syngeneic Melanoma Mouse Models.
J.Med.Chem., 62, 2019
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7JVU
 | | Crystal structure of human histone deacetylase 8 (HDAC8) I45T mutation complexed with SAHA | | Descriptor: | 1,2-ETHANEDIOL, Histone deacetylase 8, OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE, ... | | Authors: | Osko, J.D, Christianson, D.W, Decroos, C, Porter, N.J, Lee, M. | | Deposit date: | 2020-08-24 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5004766 Å) | | Cite: | Structural analysis of histone deacetylase 8 mutants associated with Cornelia de Lange Syndrome spectrum disorders.
J.Struct.Biol., 213, 2020
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7KBH
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7JVW
 | | Crystal structure of human histone deacetylase 8 (HDAC8) G320R mutation complexed with M344 | | Descriptor: | 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, Histone deacetylase 8, POTASSIUM ION, ... | | Authors: | Osko, J.D, Christianson, D.W, Decroos, C, Porter, N.J, Lee, M. | | Deposit date: | 2020-08-24 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.40301776 Å) | | Cite: | Structural analysis of histone deacetylase 8 mutants associated with Cornelia de Lange Syndrome spectrum disorders.
J.Struct.Biol., 213, 2020
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7JVV
 | | Crystal structure of human histone deacetylase 8 (HDAC8) E66D/Y306F double mutation complexed with a tetrapeptide substrate | | Descriptor: | 1,2-ETHANEDIOL, ACE-ARG-HIS-ALY-ALY-MCM, GLYCEROL, ... | | Authors: | Osko, J.D, Christianson, D.W, Decroos, C, Porter, N.J, Lee, M. | | Deposit date: | 2020-08-24 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structural analysis of histone deacetylase 8 mutants associated with Cornelia de Lange Syndrome spectrum disorders.
J.Struct.Biol., 213, 2020
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7KBG
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7JS8
 | | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22) | | Descriptor: | (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-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: | 2020-08-14 | | Release date: | 2021-08-11 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.634 Å) | | Cite: | Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity.
J.Med.Chem., 64, 2021
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7KUS
 | | Crystal Structure of Danio rerio Histone Deacetylase 10 H137A Mutant in Complex with N8-Acetylspermidine (Tetrahedral Intermediate) | | Descriptor: | 1,2-ETHANEDIOL, 1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Herbst-Gervasoni, C.J, Christianson, D.W. | | Deposit date: | 2020-11-25 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray Crystallographic Snapshots of Substrate Binding in the Active Site of Histone Deacetylase 10.
Biochemistry, 60, 2021
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7KUQ
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7KUR
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7KUV
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7KUT
 | | Crystal Structure of Danio rerio Histone Deacetylase 10 H137A Mutant in Complex with N-Acetylputrescine (Tetrahedral Intermediate) | | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-aminobutyl)amino]ethane-1,1-diol, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Herbst-Gervasoni, C.J, Christianson, D.W. | | Deposit date: | 2020-11-25 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | X-ray Crystallographic Snapshots of Substrate Binding in the Active Site of Histone Deacetylase 10.
Biochemistry, 60, 2021
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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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7LTL
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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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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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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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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
 | | 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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6THV
 | | X-ray structure of the Danio rerio histone deacetylase 6 (HDAC6; catalytic domain 2) in complex with Tubastatin A | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Barinka, C, Motlova, L, Svoboda, M. | | Deposit date: | 2019-11-21 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural and in Vivo Characterization of Tubastatin A, a Widely Used Histone Deacetylase 6 Inhibitor.
Acs Med.Chem.Lett., 11, 2020
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6TCY
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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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