5CY9
 
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-07-30 | | Release date: | 2016-01-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
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5CYH
 | | CYCLOPHILIN A COMPLEXED WITH DIPEPTIDE GLY-PRO | | Descriptor: | CYCLOPHILIN A, GLYCINE, PROLINE | | Authors: | Zhao, Y, Ke, H. | | Deposit date: | 1996-02-27 | | Release date: | 1996-07-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mechanistic implication of crystal structures of the cyclophilin-dipeptide complexes.
Biochemistry, 35, 1996
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5YOV
 | | Crystal structure of BRD4-BD1 bound with hjp126 | | Descriptor: | (3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide, Bromodomain-containing protein 4 | | Authors: | Xiong, B, Hu, J, Li, Y, Cao, D. | | Deposit date: | 2017-10-31 | | Release date: | 2018-11-07 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.451 Å) | | Cite: | Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups.
Eur.J.Med.Chem., 150, 2018
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5Y8Z
 | | Crystal Structure Analysis of the BRD4 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide, Bromodomain-containing protein 4, ... | | 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 (1.84 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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5CRZ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-4-fluorobenzenesulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-07-23 | | Release date: | 2016-01-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
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8TZX
 | | Ternary complex structure of Cereblon-DDB1 bound to WIZ(ZF7) and the molecular glue dWIZ-1 | | Descriptor: | (3S)-3-(5-{(1R)-1-[(2R)-1-ethylpiperidin-2-yl]ethoxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione, 1,2-ETHANEDIOL, DNA damage-binding protein 1, ... | | Authors: | Clifton, M.C, Ma, X, Ornelas, E. | | Deposit date: | 2023-08-28 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | A molecular glue degrader of the WIZ transcription factor for fetal hemoglobin induction.
Science, 385, 2024
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8THO
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5D3L
 | | First bromodomain of BRD4 bound to inhibitor XD35 | | Descriptor: | 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Wohlwend, D, Huegle, M. | | Deposit date: | 2015-08-06 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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5D3P
 | | First bromodomain of BRD4 bound to inhibitor XD41 | | Descriptor: | 1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide, Bromodomain-containing protein 4, NICKEL (II) ION | | Authors: | Wohlwend, D, Huegle, M. | | Deposit date: | 2015-08-06 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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5YCO
 | | Complex structure of PCNA with UHRF2 | | Descriptor: | E3 ubiquitin-protein ligase UHRF2, GLYCEROL, Proliferating cell nuclear antigen, ... | | Authors: | Wu, M, Chen, W, Hang, T, Wang, C, Zhang, X, Zang, J. | | Deposit date: | 2017-09-07 | | Release date: | 2017-11-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | Structure insights into the molecular mechanism of the interaction between UHRF2 and PCNA.
Biochem. Biophys. Res. Commun., 494, 2017
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8TLO
 | | Crystal Structure Analysis of BCL11A in complex with DNA | | Descriptor: | B-cell lymphoma/leukemia 11A, DNA (5'-D(P*CP*GP*AP*CP*CP*GP*CP*AP*TP*TP*GP*GP*TP*CP*AP*AP*GP*CP*G)-3'), DNA (5'-D(P*GP*CP*TP*TP*GP*AP*CP*CP*AP*AP*TP*GP*CP*GP*GP*TP*CP*GP*C)-3'), ... | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2023-07-27 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Crystal Structure Analysis of BCL11A in complex with DNA
To Be Published
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5Y8C
 | | Crystal Structure Analysis of the BRD4 | | Descriptor: | 1,2-ETHANEDIOL, 5-chloranyl-2-methoxy-N-(6-methoxy-3-methyl-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: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.42 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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5WS0
 | | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor | | Descriptor: | 2-piperazin-1-ylcarbonyl-1H-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1 | | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | | Deposit date: | 2016-12-04 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor
To Be Published
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5AD2
 | | Bivalent binding to BET bromodomains | | Descriptor: | (3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | | Deposit date: | 2015-08-19 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Potent and Selective Bivalent Inhibitors of Bet Bromodomains
Nat.Chem.Biol., 12, 2016
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8TWK
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8TWL
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5AJ1
 | | Solution Structure of the Smarc Domain | | Descriptor: | SWI/SNF-RELATED MATRIX-ASSOCIATED ACTIN-DEPENDENT REGULATOR OF CHROMATIN SUBFAMILY B MEMBER 1 | | Authors: | Allen, M.D, Freund, S.M.V, Zinzalla, G, Bycroft, M. | | Deposit date: | 2015-02-19 | | Release date: | 2015-08-05 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The Swi/Snf Subunit Ini1 Contains an N-Terminal Winged Helix DNA Binding Domain that is a Target for Mutations in Schwannomatosis.
Structure, 23, 2015
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8TWM
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5ACY
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-(2R,4S)-2-methyl-4-(phenylamino)-6-4-(piperidin-1-ylmethyl)phenyl-1,2,3,4- tetrahydroquinolin-1-yl-ethan-1-one | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C. | | Deposit date: | 2015-08-18 | | Release date: | 2015-10-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Autism-Like Syndrome is Induced by Pharmacological Suppression of Bet Proteins in Young Mice.
J.Exp.Med., 212, 2015
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4ZTS
 | | Human Aurora A catalytic domain bound to FK1142 | | Descriptor: | (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one, (4S)-2-METHYL-2,4-PENTANEDIOL, Aurora kinase A | | Authors: | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | | Deposit date: | 2015-05-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.
J.Med.Chem., 59, 2016
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5XHY
 | | BRD4 bound with compound Bdi1 | | Descriptor: | Bromodomain-containing protein 4, ~{N}-(4-cyclopropyl-1,3,3-trimethyl-2-oxidanylidene-quinoxalin-6-yl)-4-methyl-benzenesulfonamide | | Authors: | Xiong, B, Cao, D, Li, Y. | | Deposit date: | 2017-04-25 | | Release date: | 2018-05-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.976 Å) | | Cite: | BRD4 bound with compound Bdi1
To Be Published
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5AIZ
 | | The PIAS-like coactivator Zmiz1 is a direct and selective cofactor of Notch1 in T-cell development and leukemia | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, UNKNOWN ATOM OR ION, ... | | Authors: | Cho, H.J, Murai, M, Chiang, M, Cierpicki, T. | | Deposit date: | 2015-02-18 | | Release date: | 2015-10-28 | | Last modified: | 2015-12-02 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Pias-Like Coactivator Zmiz1 is a Direct and Selective Cofactor of Notch1 in T-Cell Development and Leukemia
Immunity, 43, 2015
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4ZWE
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5X5D
 | | Human thymidylate synthase bound with dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | | Authors: | Chen, D, Jansson, A, Larsson, A, Nordlund, P. | | Deposit date: | 2017-02-15 | | Release date: | 2017-06-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural analyses of human thymidylate synthase reveal a site that may control conformational switching between active and inactive states
J. Biol. Chem., 292, 2017
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5XPI
 | | Structure of UHRF1 TTD in complex with NV01 | | Descriptor: | E3 ubiquitin-protein ligase UHRF1, N-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^2,6]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide | | Authors: | Luo, X, Zhao, K. | | Deposit date: | 2017-06-02 | | Release date: | 2018-04-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Small-Molecule Antagonists of the H3K9me3 Binding to UHRF1 Tandem Tudor Domain
SLAS Discov, 23, 2018
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