5AAG
 
 | | Aurora A kinase bound to an imidazopyridine inhibitor (14b) | | Descriptor: | AURORA KINASE A, [3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone | | Authors: | McIntyre, P.J, Bayliss, R. | | Deposit date: | 2015-07-24 | | Release date: | 2015-09-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | 7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent.
Bioorg.Med.Chem.Lett., 25, 2015
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5D0C
 | | 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: | 2015-08-03 | | Release date: | 2016-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.49 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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8UX1
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5XJL
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5D3J
 | | First bromodomain of BRD4 bound to inhibitor XD33 | | Descriptor: | 4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-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 (1.7 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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5D3R
 | | First bromodomain of BRD4 bound to inhibitor XD42 | | Descriptor: | 4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-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 (2.2 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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5CTL
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | Bromodomain-containing protein 4, N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)benzenesulfonamide | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-07-24 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.51 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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7WTX
 | | Cryo-EM structure of a human pre-40S ribosomal subunit - State RRP12-B1 | | Descriptor: | 18S rRNA, 40S ribosomal protein S11, 40S ribosomal protein S12, ... | | Authors: | Cheng, J, Lau, B, Thoms, M, Ameismeier, M, Berninghausen, O, Hurt, E, Beckmann, R. | | Deposit date: | 2022-02-05 | | Release date: | 2022-10-19 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | The nucleoplasmic phase of pre-40S formation prior to nuclear export.
Nucleic Acids Res., 50, 2022
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5YOU
 | | Crystal structure of BRD4-BD1 bound with hjp64 | | Descriptor: | (3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide, Bromodomain-containing protein 4 | | Authors: | Bing, X, Jianping, H, Yanlian, L, Danyan, C. | | Deposit date: | 2017-10-31 | | Release date: | 2018-11-07 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.503 Å) | | Cite: | Crystal structure of BRD4-BD1 bound with hjp64
To Be Published
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8UJY
 | | Crystal structure of human WD repeat-containing protein 5 in complex with 4-(3,5-dimethoxybenzyl)-9-(4-fluoro-2-methylphenyl)-7-((2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one (compound 8) | | Descriptor: | (9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one, WD repeat-containing protein 5 | | Authors: | Zhao, B, Amporndanai, K, Fesik, S.W. | | Deposit date: | 2023-10-11 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structure-Based Discovery of Potent, Orally Bioavailable Benzoxazepinone-Based WD Repeat Domain 5 Inhibitors.
J.Med.Chem., 66, 2023
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5YST
 | | RanM189D in complex with RanBP1-CRM1 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Exportin-1,Exportin-1, ... | | Authors: | Sun, Q, Zhang, Y. | | Deposit date: | 2017-11-15 | | Release date: | 2018-11-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | RanM189D in complex with RanBP1-CRM1
To Be Published
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5DH9
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5YE3
 | | Crystal structure of the complex of di-acetylated histone H4 and 2A7D9 Fab fragment | | Descriptor: | 2A7D9 L chain, 2A7D9 VH CH1 chain, di-acetylated histone H4 | | Authors: | Matsuda, T, Ito, T, Wakamori, M, Umehara, T. | | Deposit date: | 2017-09-15 | | Release date: | 2018-08-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | JQ1 affects BRD2-dependent and independent transcription regulation without disrupting H4-hyperacetylated chromatin states.
Epigenetics, 13, 2018
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5CYS
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5YSU
 | | Plumbagin in complex with CRM1-RanM189D-RanBP1 | | Descriptor: | (2~{R})-2-methyl-5-oxidanyl-2,3-dihydronaphthalene-1,4-dione, CHLORIDE ION, Exportin-1,Exportin-1, ... | | Authors: | Sun, Q, Zhang, Y. | | Deposit date: | 2017-11-15 | | Release date: | 2018-11-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | RanL182A in complex with RanBP1-CRM1
To Be Published
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5D3N
 | | First bromodomain of BRD4 bound to inhibitor XD40 | | Descriptor: | 4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-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 (2.15 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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5D3T
 | | First bromodomain of BRD4 bound to inhibitor XD47 | | Descriptor: | 1,2-ETHANEDIOL, 4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-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 (1.93 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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5WRZ
 | | Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor | | Descriptor: | 7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one, 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 (2.2 Å) | | Cite: | Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor
To Be Published
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7XI9
 | | Cryo-EM structure of human DNMT1 (aa:351-1616) in complex with ubiquitinated H3 and hemimethylated DNA analog (CXXC-ordered form) | | Descriptor: | DNA (5'-D(*AP*CP*TP*TP*AP*(5CM)P*GP*GP*AP*AP*GP*G)-3'), DNA (5'-D(*CP*CP*TP*TP*CP*(C55)P*GP*TP*AP*AP*GP*T)-3'), DNA (cytosine-5)-methyltransferase 1, ... | | Authors: | Onoda, H, Kikuchi, A, Kori, S, Yoshimi, S, Yamagata, A, Arita, K. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-30 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (2.52 Å) | | Cite: | Structural basis for activation of DNMT1.
Nat Commun, 13, 2022
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7XIB
 | | Cryo-EM structure of human DNMT1 (aa:351-1616) in complex with ubiquitinated H3 and hemimethylated DNA analog (CXXC-disordered form) | | Descriptor: | DNA (5'-D(*AP*CP*TP*TP*AP*(5CM)P*GP*GP*AP*AP*GP*G)-3'), DNA (5'-D(*CP*CP*TP*TP*CP*(C55)P*GP*TP*AP*AP*GP*T)-3'), DNA (cytosine-5)-methyltransferase 1, ... | | Authors: | Onoda, H, Kikuchi, A, Kori, S, Yoshimi, S, Yamagata, A, Arita, K. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-30 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (2.23 Å) | | Cite: | Structural basis for activation of DNMT1.
Nat Commun, 13, 2022
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5WIR
 | | Structure of the TRF1-TERB1 interface | | Descriptor: | TERB1-TBM, Telomeric repeat-binding factor 1 | | Authors: | Nandakumar, J, Pendlebury, D.F, Smith, E.M, Tesmer, V.M. | | Deposit date: | 2017-07-20 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Dissecting the telomere-inner nuclear membrane interface formed in meiosis.
Nat. Struct. Mol. Biol., 24, 2017
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5WMA
 | | N-terminal bromodomain of BRD4 in complex with PLX5981 | | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine, Bromodomain-containing protein 4 | | Authors: | Zhang, Y. | | Deposit date: | 2017-07-28 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | BRD4 Profiling Identifies Critical Chronic Lymphocytic Leukemia Oncogenic Circuits and Reveals Sensitivity to PLX51107, a Novel Structurally Distinct BET Inhibitor.
Cancer Discov, 8, 2018
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5AHO
 | | Crystal structure of human 5' exonuclease Apollo | | Descriptor: | 1,2-ETHANEDIOL, 5' EXONUCLEASE APOLLO, L(+)-TARTARIC ACID, ... | | Authors: | Allerston, C.K, Vollmar, M, Krojer, T, Pike, A.C.W, Newman, J.A, Carpenter, E, Quigley, A, Mahajan, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Gileadi, O. | | Deposit date: | 2015-02-06 | | Release date: | 2015-02-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | The Structures of the Snm1A and Snm1B/Apollo Nuclease Domains Reveal a Potential Basis for Their Distinct DNA Processing Activities.
Nucleic Acids Res., 43, 2015
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5A8L
 | | Human eRF1 and the hCMV nascent peptide in the translation termination complex | | Descriptor: | 28S RIBOSOMAL RNA, 60S RIBOSOMAL PROTEIN L12, 60S RIBOSOMAL PROTEIN L17, ... | | Authors: | Matheisl, S, Berninghausen, O, Becker, T, Beckmann, R. | | Deposit date: | 2015-07-16 | | Release date: | 2015-12-02 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structure of a Human Translation Termination Complex.
Nucleic Acids Res., 43, 2015
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5WA5
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | | Authors: | Xu, X, Blacklow, S.C. | | Deposit date: | 2017-06-24 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.172 Å) | | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
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