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7ZZU
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BU of 7zzu by Molmil
Inhibitory Ligand binding to HDAC2
Descriptor: 1,2-ETHANEDIOL, 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ...
Authors:Cleasby, A, Tisi, D.
Deposit date:2022-05-26
Release date:2022-09-21
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
7ZZP
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BU of 7zzp by Molmil
Structure of HDAC2 complexed with an inhibitory ligand
Descriptor: (2S)-2-HYDROXYPROPANOIC ACID, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ...
Authors:Cleasby, A, Tisi, D.
Deposit date:2022-05-25
Release date:2022-09-21
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
7ZZT
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BU of 7zzt by Molmil
Ligand binding to HDAC2
Descriptor: 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ...
Authors:Cleasby, A, Tisi, D.
Deposit date:2022-05-26
Release date:2022-09-21
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
8A0B
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BU of 8a0b by Molmil
Inhibitor binding to HDAC2
Descriptor: 1,2-ETHANEDIOL, 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ...
Authors:Cleasby, A, Tisi, D.
Deposit date:2022-05-27
Release date:2022-09-21
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (1.746 Å)
Cite:Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
7ZZS
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BU of 7zzs by Molmil
HDAC2 complexed with an inhibitory ligand
Descriptor: (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one, 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, ...
Authors:Cleasby, A, Tisi, D.
Deposit date:2022-05-26
Release date:2022-09-21
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
7ZZO
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BU of 7zzo by Molmil
HDAC2 in complex with an inhibitor
Descriptor: 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Cleasby, A, Tisi, D.
Deposit date:2022-05-25
Release date:2022-09-21
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
7ZZW
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BU of 7zzw by Molmil
Ligand binding to HDAC2
Descriptor: 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, ...
Authors:Cleasby, A, Tisi, D.
Deposit date:2022-05-26
Release date:2022-09-21
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
7ZZR
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BU of 7zzr by Molmil
HDAC2 in complex with inhibitory ligand
Descriptor: 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ...
Authors:Cleasby, A, Tisi, D.
Deposit date:2022-05-26
Release date:2022-09-21
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (2.168 Å)
Cite:Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
7POZ
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BU of 7poz by Molmil
Crystal structure of Schistosoma mansoni HDAC8 with DMSO bound in the active site
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, Histone deacetylase 8, ...
Authors:Saccoccia, F, Ruberti, G.
Deposit date:2021-09-10
Release date:2022-08-31
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors.
J.Biol.Chem., 298, 2022
7P2S
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BU of 7p2s by Molmil
Crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic thieno[3,2-b]indole capped hydroxamate-based inhibitor, chlorine derivative
Descriptor: 5-[[(2R)-7-fluoranyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide, Histone deacetylase 8, POTASSIUM ION, ...
Authors:Saccoccia, F, Gemma, S, Campiani, G, Ruberti, G.
Deposit date:2021-07-06
Release date:2022-07-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors.
J.Biol.Chem., 298, 2022
7P2T
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BU of 7p2t by Molmil
Tetartohedrally twinned crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic thieno[3,2-b]indole capped hydroxamate-based inhibitor, bromine derivative
Descriptor: 5-[[(2R)-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide, CHLORIDE ION, Histone deacetylase 8, ...
Authors:Saccoccia, F, Gemma, S, Campiani, G, Ruberti, G.
Deposit date:2021-07-06
Release date:2022-07-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors.
J.Biol.Chem., 298, 2022
7P2V
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BU of 7p2v by Molmil
Crystal structure of Schistosoma mansoni HDAC8 in complex with a 4-chlorophenyl-spiroindoline capped hydroxamate-based inhibitor, bound to a novel site
Descriptor: 5-[[(2S)-2-(4-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide, DI(HYDROXYETHYL)ETHER, Histone deacetylase 8, ...
Authors:Saccoccia, F, Gemma, S, Campiani, G, Ruberti, G.
Deposit date:2021-07-06
Release date:2022-07-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors.
J.Biol.Chem., 298, 2022
7P2U
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BU of 7p2u by Molmil
Crystal structure of Schistosoma mansoni HDAC8 in complex with a 3-chlorophenyl-spiroindoline capped hydroxamate-based inhibitor, bound to a novel site
Descriptor: 5-[[(2R)-2-(3-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide, CHLORIDE ION, Histone deacetylase 8, ...
Authors:Saccoccia, F, Gemma, S, Campiani, G, Ruberti, G.
Deposit date:2021-07-06
Release date:2022-07-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors.
J.Biol.Chem., 298, 2022
7U69
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BU of 7u69 by Molmil
Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with Phenethyl Piperidine-4-acrylhydroxamic Acid Inhibitor
Descriptor: (2E)-N-hydroxy-3-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide, PHOSPHATE ION, POTASSIUM ION, ...
Authors:Herbst-Gervasoni, C.J, Christianson, D.W.
Deposit date:2022-03-03
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Identification of histone deacetylase 10 (HDAC10) inhibitors that modulate autophagy in transformed cells.
Eur.J.Med.Chem., 234, 2022
7U6A
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BU of 7u6a by Molmil
Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with 3-thienylmethyl Benzhydroxamic Acid Inhibitor
Descriptor: 1,2-ETHANEDIOL, N-hydroxy-4-({[(thiophen-3-yl)methyl]amino}methyl)benzamide, PHOSPHATE ION, ...
Authors:Herbst-Gervasoni, C.J, Christianson, D.W.
Deposit date:2022-03-03
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Identification of histone deacetylase 10 (HDAC10) inhibitors that modulate autophagy in transformed cells.
Eur.J.Med.Chem., 234, 2022
7U6B
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BU of 7u6b by Molmil
Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with Indolethyl Piperidine-4-acrylhydroxamic Acid Inhibitor
Descriptor: (2E)-N-hydroxy-3-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}prop-2-enamide, PHOSPHATE ION, POTASSIUM ION, ...
Authors:Herbst-Gervasoni, C.J, Christianson, D.W.
Deposit date:2022-03-03
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identification of histone deacetylase 10 (HDAC10) inhibitors that modulate autophagy in transformed cells.
Eur.J.Med.Chem., 234, 2022
7U3M
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BU of 7u3m by Molmil
Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with N-methylpiperazine Benzhydroxamic Acid
Descriptor: N-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide, PHOSPHATE ION, POTASSIUM ION, ...
Authors:Herbst-Gervasoni, C.J, Christianson, D.W.
Deposit date:2022-02-27
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of histone deacetylase 10 (HDAC10) inhibitors that modulate autophagy in transformed cells.
Eur.J.Med.Chem., 234, 2022
7QNO
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BU of 7qno by Molmil
Crystal structure of ligand-free Danio rerio HDAC6 CD1 CD2
Descriptor: GLYCEROL, Histone deacetylase 6, POTASSIUM ION, ...
Authors:Kempf, G, Langousis, G, Sanchez, J, Matthias, P.
Deposit date:2021-12-21
Release date:2022-02-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Expression and Crystallization of HDAC6 Tandem Catalytic Domains.
Methods Mol.Biol., 2589, 2023
7Q1C
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BU of 7q1c by Molmil
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
7Q1B
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BU of 7q1b by Molmil
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
7O2R
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BU of 7o2r by Molmil
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3985
Descriptor: 3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide, DI(HYDROXYETHYL)ETHER, Histone deacetylase 6, ...
Authors:Zrubek, K, Sandrone, G, Cukier, C.D, Stevenazzi, A.
Deposit date:2021-03-31
Release date:2021-10-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Role of Fluorination in the Histone Deacetylase 6 (HDAC6) Selectivity of Benzohydroxamate-Based Inhibitors.
Acs Med.Chem.Lett., 12, 2021
7O2P
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BU of 7o2p by Molmil
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3756
Descriptor: 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, ...
Authors:Zrubek, K, Sandrone, G, Cukier, C.D, Stevenazzi, A.
Deposit date:2021-03-31
Release date:2021-10-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Role of Fluorination in the Histone Deacetylase 6 (HDAC6) Selectivity of Benzohydroxamate-Based Inhibitors.
Acs Med.Chem.Lett., 12, 2021
7P3S
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BU of 7p3s by Molmil
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
7JS8
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BU of 7js8 by Molmil
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
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
6ZW1
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BU of 6zw1 by Molmil
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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PDB entries from 2024-03-27

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