5I3O
| Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor | Descriptor: | BMP-2-inducible protein kinase, N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide, SULFATE ION | Authors: | Counago, R.M, Sorrell, F.J, Krojer, T, Savitsky, P, Elkins, J.M, Axtman, A, Drewry, D, Wells, C, Zhang, C, Zuercher, W, Willson, T.M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Arruda, P, Gileadi, O, Structural Genomics Consortium (SGC) | Deposit date: | 2016-02-10 | Release date: | 2016-03-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor To Be Published
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5I3R
| Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor | Descriptor: | BMP-2-inducible protein kinase, N-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]cyclopropanecarboxamide, PHOSPHATE ION | Authors: | Counago, R.M, Sorrell, F.J, Krojer, T, Savitsky, P, Elkins, J.M, Axtman, A, Drewry, D, Wells, C, Zhang, C, Zuercher, W, Willson, T.M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Arruda, P, Gileadi, O, Structural Genomics Consortium (SGC) | Deposit date: | 2016-02-10 | Release date: | 2016-03-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor To Be Published
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6PUN
| Crystal structure of a ternary complex of FBF-2 with LST-1 (site B) and compact FBE RNA | Descriptor: | 1,2-ETHANEDIOL, Fem-3 mRNA-binding factor 2, GLYCEROL, ... | Authors: | Qiu, C, Campbell, Z.T, Hall, T.M.T. | Deposit date: | 2019-07-18 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.099 Å) | Cite: | A crystal structure of a collaborative RNA regulatory complex reveals mechanisms to refine target specificity. Elife, 8, 2019
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6KSQ
| Middle Domain of Human HSP90 Alpha | Descriptor: | Heat shock protein HSP 90-alpha | Authors: | Su, H.X, Zhou, C, Zhang, N.X, Xu, Y.C. | Deposit date: | 2019-08-25 | Release date: | 2020-02-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.202 Å) | Cite: | Allosteric Regulation of Hsp90 alpha's Activity by Small Molecules Targeting the Middle Domain of the Chaperone. Iscience, 23, 2020
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5Y8Y
| Crystal Structure Analysis of the BRD4 | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-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: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.87 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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8Y93
| Structure of NET-Amitriptyline in outward-open state | Descriptor: | Amitriptyline, CHLORIDE ION, SODIUM ION, ... | Authors: | Zhang, H, Xu, E.H, Jiang, Y. | Deposit date: | 2024-02-06 | Release date: | 2024-05-29 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Dimerization and antidepressant recognition at noradrenaline transporter. Nature, 630, 2024
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8Y94
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8Y8Z
| Structure of NET-Maprotiline in outward-open state | Descriptor: | CHLORIDE ION, SODIUM ION, Sodium-dependent noradrenaline transporter, ... | Authors: | Zhang, H, Xu, E.H, Jiang, Y. | Deposit date: | 2024-02-06 | Release date: | 2024-05-29 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.29 Å) | Cite: | Dimerization and antidepressant recognition at noradrenaline transporter. Nature, 630, 2024
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8Y95
| Structure of NET-NE in Occluded state | Descriptor: | CHLORIDE ION, Noradrenaline, SODIUM ION, ... | Authors: | Zhang, H, Xu, H.E, Jiang, Y. | Deposit date: | 2024-02-06 | Release date: | 2024-05-29 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.24 Å) | Cite: | Dimerization and antidepressant recognition at noradrenaline transporter. Nature, 630, 2024
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8YR2
| Structure of NET-Nisoxetine in outward-open state | Descriptor: | CHLORIDE ION, CHOLESTEROL, SODIUM ION, ... | Authors: | Zhang, H, Xu, E.H, Jiang, Y. | Deposit date: | 2024-03-20 | Release date: | 2024-05-29 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (2.89 Å) | Cite: | Dimerization and antidepressant recognition at noradrenaline transporter. Nature, 630, 2024
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6A7B
| AKR1C3 complexed with new inhibitor with novel scaffold | Descriptor: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C3, DIMETHYLFORMAMIDE, ... | Authors: | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | Deposit date: | 2018-07-02 | Release date: | 2019-07-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors. Bioorg.Med.Chem., 26, 2018
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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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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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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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5Y93
| Crystal Structure Analysis of the BRD4 | Descriptor: | 1,2-ETHANEDIOL, 2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide, 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 (1.62 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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6ASG
| Crystal structure of Thermus thermophilus RNA polymerase core enzyme | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | Authors: | Liu, Y, Lin, W, Ying, R, Ebright, R.H. | Deposit date: | 2017-08-24 | Release date: | 2018-04-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Structural Basis of Transcription Inhibition by Fidaxomicin (Lipiarmycin A3). Mol. Cell, 70, 2018
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6LN1
| A natural inhibitor of DYRK1A for treatment of diabetes mellitus | Descriptor: | 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Li, H, Chen, L.X, Zheng, M.Z, Zhang, Q.Z, Zhang, C.L, Wu, C.R, Yang, K.Y, Song, Z.R, Wang, Q.Q, Li, C, Zhou, Y.R, Chen, J.C. | Deposit date: | 2019-12-28 | Release date: | 2021-10-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.699 Å) | Cite: | A natural DYRK1A inhibitor as a potential stimulator for beta-cell proliferation in diabetes. Clin Transl Med, 11, 2021
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5ZTC
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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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5I1W
| Crystal structure of CrmK, a flavoenzyme involved in the shunt product recycling mechanism in caerulomycin biosynthesis | Descriptor: | 4-hydroxy[2,2'-bipyridine]-6-carbaldehyde, 6-(hydroxymethyl)[2,2'-bipyridin]-4-ol, CrmK, ... | Authors: | Picard, M.-E, Barma, J, Shi, R. | Deposit date: | 2016-02-07 | Release date: | 2017-02-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Biochemical and structural insights into flavoenzyme CrmK reveals a shunt product recycling mechanism in caerulomycin biosynthesis to be published
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5I1V
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8HF2
| Cryo-EM structure of WeiTsing | Descriptor: | PRA1 family protein | Authors: | Qin, L, Tang, L.H, Chen, Y.H. | Deposit date: | 2022-11-09 | Release date: | 2023-06-21 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (4.14 Å) | Cite: | WeiTsing, a pericycle-expressed ion channel, safeguards the stele to confer clubroot resistance. Cell, 186, 2023
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5XXH
| Crystal Structure Analysis of the CBP | Descriptor: | (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, CREB-binding protein, ... | Authors: | Xiang, Q, Zhang, Y, Wang, C, Song, M. | Deposit date: | 2017-07-04 | Release date: | 2018-06-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and optimization of 1-(1H-indol-1-yl)ethanone derivatives as CBP/EP300 bromodomain inhibitors for the treatment of castration-resistant prostate cancer. Eur J Med Chem, 147, 2018
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5WMD
| N-terminal bromodomain of BRD4 in complex with OTX-015 | Descriptor: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide, 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 (1.27 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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