6SE4
 
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor | | Descriptor: | (+)-JD1, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Krojer, T, Hassell-Hart, S, Picaud, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Spencer, J, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-07-29 | | Release date: | 2019-08-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor
To Be Published
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7KK5
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5Y18
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5Y8W
 | | Crystal Structure Analysis of the BRD4 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Xu, Y, Zhang, Y, Song, M, Wang, C. | | Deposit date: | 2017-08-21 | | Release date: | 2018-06-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)
J. Med. Chem., 61, 2018
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5Y94
 | | Crystal Structure Analysis of the BRD4 | | Descriptor: | 5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide, Bromodomain-containing protein 4, GLYCEROL, ... | | Authors: | Xu, Y, Zhang, Y, Song, M, Wang, C. | | Deposit date: | 2017-08-22 | | Release date: | 2018-06-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)
J. Med. Chem., 61, 2018
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6SN1
 | | Crystal structure of the human INTS13-INTS14 complex | | Descriptor: | Integrator complex subunit 13, Integrator complex subunit 14, SULFATE ION | | Authors: | Jonas, S, Sabath, K, Staeubli, M.L. | | Deposit date: | 2019-08-23 | | Release date: | 2020-07-22 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | INTS10-INTS13-INTS14 form a functional module of Integrator that binds nucleic acids and the cleavage module.
Nat Commun, 11, 2020
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5Y6O
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6SJ7
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6JJ6
 | | BRD4 in complex with 500 | | Descriptor: | 1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,2a1,5a,6-tetrahydro-2H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-2-one, Bromodomain-containing protein 4 | | Authors: | Xu, J, Chen, Y, Jiang, F, Zhu, J. | | Deposit date: | 2019-02-25 | | Release date: | 2020-02-26 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | BRD4 in complex with ZZM1
To Be Published
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5YJB
 | | LSD1-CoREST in complex with 4-[5-(piperidin-4-ylmethoxy)-2-(p-tolyl)pyridin-3-yl]benzonitrile | | Descriptor: | 4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Hashimoto, T, Matsuno, K, Umehara, T. | | Deposit date: | 2017-10-10 | | Release date: | 2018-07-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Crystal Structure of LSD1 in Complex with 4-[5-(Piperidin-4-ylmethoxy)-2-(p-tolyl)pyridin-3-yl]benzonitrile.
Molecules, 23, 2018
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6SWN
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH iBET-BD1 (GSK778) | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, Bromodomain-containing protein 4, ... | | Authors: | Chung, C. | | Deposit date: | 2019-09-22 | | Release date: | 2020-04-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
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7KK4
 | | Structure of the catalytic domain of PARP1 in complex with olaparib | | Descriptor: | 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one, Poly [ADP-ribose] polymerase 1 | | Authors: | Gajiwala, K.S, Ryan, K. | | Deposit date: | 2020-10-27 | | Release date: | 2021-01-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1.
J.Biol.Chem., 296, 2021
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5YQX
 | | Crystal Structure Analysis of the BRD4 | | Descriptor: | (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Xue, X, Zhang, Y, Wang, C, Song, M. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer.
Eur.J.Med.Chem., 152, 2018
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5Y8V
 | | Crystal structure of GAS41 | | Descriptor: | MAGNESIUM ION, YEATS domain-containing protein 4 | | Authors: | Wang, Y, Hao, Q. | | Deposit date: | 2017-08-21 | | Release date: | 2018-04-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Identification of the YEATS domain of GAS41 as a pH-dependent reader of histone succinylation
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7KHL
 | | BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate) | | Descriptor: | Bromodomain-containing protein 4, GLYCEROL, methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate | | Authors: | Murray, J.M. | | Deposit date: | 2020-10-21 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.286 Å) | | Cite: | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
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6JI3
 | | BRD4-BD1 bound with ligand 103 | | Descriptor: | (3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one, Bromodomain-containing protein 4 | | Authors: | Cao, D.Y, Li, Y.L, Du, Z.Y, Li, J, Xiong, B. | | Deposit date: | 2019-02-20 | | Release date: | 2020-02-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | brd4-bd1 bound with ligand 103
To Be Published
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7KHH
 | | Ternary complex of VHL/BRD4-BD1/Compound9 (4-(3,5-difluoropyridin-2-yl)-N-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide) | | Descriptor: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | | Authors: | Murray, J.M. | | Deposit date: | 2020-10-21 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.281 Å) | | Cite: | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
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7KK3
 | | Structure of the catalytic domain of PARP1 in complex with talazoparib | | Descriptor: | (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one, Poly [ADP-ribose] polymerase 1 | | Authors: | Gajiwala, K.S, Ryan, K. | | Deposit date: | 2020-10-27 | | Release date: | 2021-01-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1.
J.Biol.Chem., 296, 2021
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6SWQ
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH iBET-BD2 (GSK046) | | Descriptor: | 1,2-ETHANEDIOL, 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2019-09-22 | | Release date: | 2020-04-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
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6SWG
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7KZR
 | | Structure of the human Fanconi Anaemia Core-UBE2T-ID complex | | Descriptor: | E3 ubiquitin-protein ligase FANCL, Fanconi anemia core complex-associated protein 100, Fanconi anemia core complex-associated protein 20, ... | | Authors: | Wang, S.L, Pavletich, N.P. | | Deposit date: | 2020-12-10 | | Release date: | 2021-03-10 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Structure of the FA core ubiquitin ligase closing the ID clamp on DNA.
Nat.Struct.Mol.Biol., 28, 2021
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6JMQ
 | | LAT1-CD98hc complex bound to MEM-108 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4F2 cell-surface antigen heavy chain, ... | | Authors: | Lee, Y, Nishizawa, T, Kusakizako, T, Oda, K, Ishitani, R, Nakane, T, Nureki, O. | | Deposit date: | 2019-03-13 | | Release date: | 2019-06-19 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.31 Å) | | Cite: | Cryo-EM structure of the human L-type amino acid transporter 1 in complex with glycoprotein CD98hc.
Nat.Struct.Mol.Biol., 26, 2019
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5Y1Y
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7L1A
 | | Human Methionine Adenosyltransferase 2A bound to Methylthioadenosine and inhibitor, di-imido triphosphate (PNPNP) | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, ALANINE, MAGNESIUM ION, ... | | Authors: | Niland, C.N, Fedorov, E, Schramm, V.L, Ghosh, A. | | Deposit date: | 2020-12-14 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Mechanism and Inhibition of Human Methionine Adenosyltransferase 2A.
Biochemistry, 60, 2021
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6JIB
 | | Human MTHFD2 in complex with DS44960156 | | Descriptor: | 4-(5-oxo-1,5-dihydro-2H-[1]benzopyrano[3,4-c]pyridine-3(4H)-carbonyl)benzoic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ... | | Authors: | Suzuki, M, Matsui, Y, Kawai, J. | | Deposit date: | 2019-02-20 | | Release date: | 2019-06-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-Based Design and Synthesis of an Isozyme-Selective MTHFD2 Inhibitor with a Tricyclic Coumarin Scaffold.
Acs Med.Chem.Lett., 10, 2019
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