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4RMG
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BU of 4rmg by Molmil
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
4RMJ
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BU of 4rmj by Molmil
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
4RMH
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BU of 4rmh by Molmil
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
4RMI
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BU of 4rmi by Molmil
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
4MRO
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BU of 4mro by Molmil
Human GKRP bound to AMG-5980 and S6P
Descriptor: 2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:St Jean, D.J, Ashton, K.S, Bartberger, M.D, Chen, J, Chmait, S, Cupples, R, Galbreath, E, Helmering, J, Jordan, S.R, Liu, L, Kunz, K, Michelsen, K, Nishimura, N, Pennington, L.D, Poon, S.F, Sivits, G, Stec, M.M, Tamayo, N, Van, G, Yang, K, Norman, M.H, Fotsch, C, LLoyd, D.J, Hale, C.
Deposit date:2013-09-17
Release date:2014-05-07
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles.
J.Med.Chem., 57, 2014
2RFO
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BU of 2rfo by Molmil
Crystral Structure of the nucleoporin Nic96
Descriptor: Nucleoporin NIC96
Authors:Schrader, N, Stelter, P, Flemming, D, Kunze, K, Hurt, E, Vetter, I.R.
Deposit date:2007-10-01
Release date:2008-01-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural basis of the nic96 subcomplex organization in the nuclear pore channel.
Mol.Cell, 29, 2008
5W5K
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BU of 5w5k by Molmil
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
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
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
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
7U59
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BU of 7u59 by Molmil
Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with Piperidine-4-hydroxamic acid Inhibitor
Descriptor: 1,2-ETHANEDIOL, 1-[2-(benzylamino)ethyl]-N-hydroxypiperidine-4-carboxamide, PHOSPHATE ION, ...
Authors:Herbst-Gervasoni, C.J, Christianson, D.W.
Deposit date:2022-03-01
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:First Fluorescent Acetylspermidine Deacetylation Assay for HDAC10 Identifies Selective Inhibitors with Cellular Target Engagement.
Chembiochem, 23, 2022
6GX3
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BU of 6gx3 by Molmil
Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 1
Descriptor: 4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ...
Authors:Shaik, T.B, Marek, M, Romier, C.
Deposit date:2018-06-26
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
6GXU
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BU of 6gxu by Molmil
Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 3
Descriptor: (~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{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 (1.917 Å)
Cite:Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
ChemMedChem, 13, 2018
6GXW
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BU of 6gxw by Molmil
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
6GXA
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BU of 6gxa by Molmil
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
7B1T
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BU of 7b1t by Molmil
Crystal structure of BRD4(1) in complex with the inhibitor MPM6
Descriptor: 3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{H}-cyclohepta[c]pyrrol-8-one, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE
Authors:Huegle, M.
Deposit date:2020-11-25
Release date:2022-06-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:A novel pan-selective bromodomain inhibitor for epigenetic drug design.
Eur.J.Med.Chem., 249, 2023
7R5B
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BU of 7r5b by Molmil
Crystal structure of BRD4(1) in complex with the inhibitor MPM2
Descriptor: (R,R)-2,3-BUTANEDIOL, 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one, Bromodomain-containing protein 4, ...
Authors:Huegle, M.
Deposit date:2022-02-10
Release date:2023-02-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:A novel pan-selective bromodomain inhibitor for epigenetic drug design
Eur.J.Med.Chem., 249, 2023
6SB8
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BU of 6sb8 by Molmil
Crystal Structure of BRD4(1) bound to inhibitor BUX14 (7)
Descriptor: (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Authors:Huegle, M.
Deposit date:2019-07-19
Release date:2020-12-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
6SAJ
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BU of 6saj by Molmil
Crystal Structure of BRD4(1) bound to inhibitor BUX6 (12)
Descriptor: (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Authors:Huegle, M.
Deposit date:2019-07-16
Release date:2020-12-16
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
4BZ6
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BU of 4bz6 by Molmil
Crystal structure of Schistosoma mansoni HDAC8 complexed with SAHA
Descriptor: DIMETHYLFORMAMIDE, GLYCEROL, HISTONE DEACETYLASE 8, ...
Authors:Marek, M, Romier, C.
Deposit date:2013-07-24
Release date:2013-08-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Plos Pathog., 9, 2013
4BZ9
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BU of 4bz9 by Molmil
Crystal structure of Schistosoma mansoni HDAC8 complexed with J1075
Descriptor: 3-chlorobenzothiophene-2-carbohydroxamic acid, DIMETHYLFORMAMIDE, GLYCEROL, ...
Authors:Marek, M, Romier, C.
Deposit date:2013-07-24
Release date:2013-08-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Plos Pathog., 9, 2013
4BZ7
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BU of 4bz7 by Molmil
Crystal structure of Schistosoma mansoni HDAC8 complexed with M344
Descriptor: 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, GLYCEROL, HISTONE DEACETYLASE 8, ...
Authors:Marek, M, Romier, C.
Deposit date:2013-07-24
Release date:2013-08-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Plos Pathog., 9, 2013
6FU1
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BU of 6fu1 by Molmil
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
6HSG
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BU of 6hsg by Molmil
Crystal structure of Schistosoma mansoni HDAC8 H292M mutant complexed with NCC-149
Descriptor: DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ...
Authors:Shaik, T.B, Marek, M, Romier, C.
Deposit date:2018-10-01
Release date:2018-10-31
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.846 Å)
Cite:Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
J. Med. Chem., 61, 2018
6HQY
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BU of 6hqy by Molmil
Crystal structure of Schistosoma mansoni HDAC8 complexed with PCI-34051
Descriptor: 1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide, GLYCEROL, Histone deacetylase, ...
Authors:Marek, M, Shaik, T.B, Romier, C.
Deposit date:2018-09-25
Release date:2018-10-31
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
J. Med. Chem., 61, 2018

 

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