6GE9
| Structure of Mycobacterium tuberculosis GlmU bound to Glc-1P and Ac-CoA | Descriptor: | 1,2-ETHANEDIOL, 1-O-phosphono-alpha-D-glucopyranose, ACETYL COENZYME *A, ... | Authors: | Craggs, P.D, Mouilleron, S, Rejzek, M, de Chiara, C, Young, R.J, Field, R.A, Argyrou, A, de Carvalho, L.P.S. | Deposit date: | 2018-04-25 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | The Mechanism of Acetyl Transfer Catalyzed by Mycobacterium tuberculosis GlmU. Biochemistry, 57, 2018
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7AX4
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7QDL
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with I-BET567 | Descriptor: | (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2021-11-27 | Release date: | 2022-12-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Design, Synthesis, and Characterization of I-BET567, a Pan-Bromodomain and Extra Terminal (BET) Bromodomain Oral Candidate. J.Med.Chem., 65, 2022
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4BJX
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH GSK1324726A (I-BET726) | Descriptor: | 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 4 | Authors: | Chung, C. | Deposit date: | 2013-04-20 | Release date: | 2013-10-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Bet Inhibition Silences Expression of Mycn and Bcl2 and Induces Cytotoxicity in Neuroblastoma Tumor Models. Plos One, 8, 2013
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7P4S
| BROMODOMAIN OF HUMAN TAF1 (2) WITH naphthyridinone compound | Descriptor: | 8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-2-one, Isoform 2a of Transcription initiation factor TFIID subunit 1 | Authors: | Chung, C. | Deposit date: | 2021-07-13 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Optimization of Naphthyridones into Selective TATA-Binding Protein Associated Factor 1 (TAF1) Bromodomain Inhibitors. Acs Med.Chem.Lett., 12, 2021
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4UYD
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-2-oxo-2,3- dihydro-1H-1,3-benzodiazole-5-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide, BROMODOMAIN-CONTAINING PROTEIN 4, ... | Authors: | Chung, C, Bamborough, P, Demont, E. | Deposit date: | 2014-08-30 | Release date: | 2014-09-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | 1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain. Acs Med.Chem.Lett., 5, 2014
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4UYE
| BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-2-oxo-6-(piperidin-1- yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2-methoxybenzamide | Descriptor: | 1,2-ETHANEDIOL, N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide, PEREGRIN | Authors: | Chung, C, Bamborough, P, Demont, E. | Deposit date: | 2014-08-30 | Release date: | 2014-09-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | 1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain. Acs Med.Chem.Lett., 5, 2014
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9FBY
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9FBX
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one, ... | Authors: | Chung, C. | Deposit date: | 2024-05-14 | Release date: | 2024-06-26 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Structure- and Property-Based Optimization of Efficient Pan-Bromodomain and Extra Terminal Inhibitors to Identify Oral and Intravenous Candidate I-BET787. J.Med.Chem., 67, 2024
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5MKZ
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5ML0
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5MLJ
| Bromodomain of Human GCN5 with 4-bromo-2-methyl-5-(((3R,5R)-1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one, Histone acetyltransferase KAT2A | Authors: | Chung, C.-W. | Deposit date: | 2016-12-06 | Release date: | 2017-12-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe. J. Med. Chem., 60, 2017
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5MLI
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5MKY
| BROMODOMAIN OF HUMAN BRD9 WITH 4-chloro-2-methyl-5-((2-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)amino)pyridazin-3(2H)-one | Descriptor: | 4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one, Bromodomain-containing protein 9 | Authors: | Chung, C.-W. | Deposit date: | 2016-12-05 | Release date: | 2017-12-20 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe. J. Med. Chem., 60, 2017
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5G4S
| BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-6-2R-2- methylpiperazin-1-yl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl-N- ethyl-2-methoxybenzamide | Descriptor: | 1,2-ETHANEDIOL, N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-N-ethyl-2-methoxy-benzamide, PEREGRIN | Authors: | Chung, C. | Deposit date: | 2016-05-16 | Release date: | 2016-07-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Gsk6853, a Chemical Probe for Inhibition of the Brpf1 Bromodomain. Acs Med.Chem.Lett., 7, 2016
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5MKX
| 1.68A STRUCTURE PCAF BROMODOMAIN WITH 4-chloro-2-methyl-5-(methylamino)pyridazin-3(2H)-one | Descriptor: | 1,4-BUTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one, ... | Authors: | Chung, C.-W. | Deposit date: | 2016-12-05 | Release date: | 2017-12-20 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe. J. Med. Chem., 60, 2017
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5G4R
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4X8G
| Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK199 | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone | Authors: | Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J. | Deposit date: | 2014-12-10 | Release date: | 2015-01-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.29 Å) | Cite: | Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation. Nat.Chem.Biol., 11, 2015
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6QM8
| Leishmania tarentolae proteasome 20S subunit apo structure | Descriptor: | Proteasome alpha1 chain, Proteasome alpha2 chain, Proteasome alpha3 chain, ... | Authors: | Rowland, P, Goswami, P. | Deposit date: | 2019-02-01 | Release date: | 2019-04-17 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Preclinical candidate for the treatment of visceral leishmaniasis that acts through proteasome inhibition. Proc.Natl.Acad.Sci.USA, 116, 2019
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6QM7
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6S55
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6S56
| Crystal structure of human ATAD2 bromodomain in complex with N-(4-chloro-3-(N,N-dimethylsulfamoyl)phenyl)-2-(2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)acetamide | Descriptor: | 1,2-ETHANEDIOL, 2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide, ATPase family AAA domain-containing protein 2, ... | Authors: | Chung, C. | Deposit date: | 2019-06-30 | Release date: | 2019-08-21 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | A Qualified Success: Discovery of a New Series of ATAD2 Bromodomain Inhibitors with a Novel Binding Mode Using High-Throughput Screening and Hit Qualification. J.Med.Chem., 62, 2019
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4X8C
| Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK147 | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone | Authors: | Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J. | Deposit date: | 2014-12-10 | Release date: | 2015-01-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation. Nat.Chem.Biol., 11, 2015
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6S57
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5A5O
| Crystal structure of human ATAD2 bromodomain in complex with 3-methyl- 1,2-dihydroquinolin-2-one | Descriptor: | 1,2-ETHANEDIOL, 3-METHYL-1,2-DIHYDROQUINOLIN-2-ONE, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ... | Authors: | Chung, C, Bamborough, P, Demont, E. | Deposit date: | 2015-06-20 | Release date: | 2015-07-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Fragment-Based Discovery of Low-Micromolar Atad2 Bromodomain Inhibitors. J.Med.Chem., 58, 2015
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