5J3G
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7X4B
| Crystal Structure of An Anti-CRISPR Protein | Descriptor: | Anti-CRISPR protein (AcrIIC1), SULFATE ION | Authors: | Hu, J, Zhang, S, Gao, J.Y, Liu, X, Liu, J. | Deposit date: | 2022-03-02 | Release date: | 2022-10-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | A redox switch regulates the assembly and anti-CRISPR activity of AcrIIC1. Nat Commun, 13, 2022
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6K9G
| Human LXR-beta in complex with an agonist | Descriptor: | Oxysterols receptor LXR-beta, ~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | Authors: | Zhang, Z, Zhou, H. | Deposit date: | 2019-06-15 | Release date: | 2020-04-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of new LXR beta agonists as glioblastoma inhibitors. Eur.J.Med.Chem., 194, 2020
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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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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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7KDA
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 34 | Descriptor: | 2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-10-08 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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7KCF
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-24512 | Descriptor: | 1,2-ETHANEDIOL, 6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one, GLYCEROL, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-10-05 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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7KCE
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 2 | Descriptor: | 5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, S-ADENOSYLMETHIONINE, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-10-05 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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7KDB
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 35 | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-10-08 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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7KCC
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AG-270 | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-10-05 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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6K9H
| Human LXR-beta in complex with an agonist | Descriptor: | Oxysterols receptor LXR-beta, ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | Authors: | Zhang, Z, Zhou, H. | Deposit date: | 2019-06-15 | Release date: | 2020-04-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of new LXR beta agonists as glioblastoma inhibitors. Eur.J.Med.Chem., 194, 2020
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4JA8
| Complex of Mitochondrial Isocitrate Dehydrogenase R140Q Mutant with AGI-6780 Inhibitor | Descriptor: | 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea, CALCIUM ION, GLYCEROL, ... | Authors: | Wei, W, Chen, L, Wu, M, Jiang, F, Travins, J, Qian, K, DeLaBarre, B. | Deposit date: | 2013-02-18 | Release date: | 2013-04-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Targeted inhibition of mutant IDH2 in leukemia cells induces cellular differentiation. Science, 340, 2013
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7CA8
| The crystal structure of COVID-19 main protease in complex with an inhibitor Shikonin | Descriptor: | 2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione, 3C-like proteinase | Authors: | Zhou, X.L, Zhong, F.L, Lin, C, Li, J, Zhang, J. | Deposit date: | 2020-06-08 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal structure of SARS-CoV-2 main protease in complex with the natural product inhibitor shikonin illuminates a unique binding mode. Sci Bull (Beijing), 66, 2021
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7UDT
| cryo-EM structure of the rigor state wild type myosin-15-F-actin complex (symmetry expansion and re-centering) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | Authors: | Gong, R, Reynolds, M.J, Alushin, G.M. | Deposit date: | 2022-03-20 | Release date: | 2022-08-03 | Method: | ELECTRON MICROSCOPY (3.17 Å) | Cite: | Structural basis for tunable control of actin dynamics by myosin-15 in mechanosensory stereocilia. Sci Adv, 8, 2022
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7UDU
| cryo-EM structure of the ADP state wild type myosin-15-F-actin complex (symmetry expansion and re-centering) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | Authors: | Gong, R, Reynolds, M.J, Alushin, G.M. | Deposit date: | 2022-03-20 | Release date: | 2022-08-03 | Method: | ELECTRON MICROSCOPY (4.15 Å) | Cite: | Structural basis for tunable control of actin dynamics by myosin-15 in mechanosensory stereocilia. Sci Adv, 8, 2022
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7EIL
| BRD4-BD1 in complex with LT-909-110 | Descriptor: | Bromodomain-containing protein 4, N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide | Authors: | Zheng, W, Kong, B, Tang, W, Zhu, J, Chen, Y. | Deposit date: | 2021-03-31 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of 1-(5-(1H-benzo[d]imidazole-2-yl)-2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one derivatives as novel and potent bromodomain and extra-terminal (BET) inhibitors with anticancer efficacy Eur.J.Med.Chem., 227, 2022
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4L1B
| Crystal Structure of p110alpha complexed with niSH2 of p85alpha | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, SULFATE ION | Authors: | Zhang, J, Zhao, Y.L, Chen, Y.Y, Huang, M, Jiang, F. | Deposit date: | 2013-06-03 | Release date: | 2014-01-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.586 Å) | Cite: | Crystal Structures of PI3K alpha Complexed with PI103 and Its Derivatives: New Directions for Inhibitors Design. ACS Med Chem Lett, 5, 2014
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4L2Y
| Crystal Structure of p110alpha complexed with niSH2 of p85alpha and compound 9d | Descriptor: | 3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol, GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Zhang, J, Zhao, Y.L, Chen, Y.Y, Huang, M, Jiang, F. | Deposit date: | 2013-06-05 | Release date: | 2014-01-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structures of PI3K alpha Complexed with PI103 and Its Derivatives: New Directions for Inhibitors Design. ACS Med Chem Lett, 5, 2014
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4L23
| Crystal Structure of p110alpha complexed with niSH2 of p85alpha and PI-103 | Descriptor: | 3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDIN-2-YL)PHENOL, GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Zhang, J, Zhao, Y.L, Chen, Y.Y, Huang, M, Jiang, F. | Deposit date: | 2013-06-04 | Release date: | 2014-01-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Crystal Structures of PI3K alpha Complexed with PI103 and Its Derivatives: New Directions for Inhibitors Design. ACS Med Chem Lett, 5, 2014
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