3ZTX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ztx by Molmil](/molmil-images/mine/3ztx) | Aurora kinase selective inhibitors identified using a Taxol-induced checkpoint sensitivity screen. | Descriptor: | 2-((4-(4-HYDROXYPIPERIDIN-1-YL)PHENYL)AMINO)-5,11-DIMETHYL-5H-BENZO[E]PYRIMIDO [5,4-B][1,4]DIAZEPIN-6(11H)-ONE, INNER CENTROMERE PROTEIN A, SERINE/THREONINE-PROTEIN KINASE 12-A | Authors: | Kwiatkowski, N, Villa, F, Musacchio, A, Gray, N. | Deposit date: | 2011-07-12 | Release date: | 2012-02-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Selective Aurora Kinase Inhibitors Identified Using a Taxol- Induced Checkpoint Sensitivity Screen. Acs Chem.Biol., 7, 2012
|
|
7POM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pom by Molmil](/molmil-images/mine/7pom) | |
7PP9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pp9 by Molmil](/molmil-images/mine/7pp9) | |
8GUG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gug by Molmil](/molmil-images/mine/8gug) | Structure of VPA0770 toxin bound to VPA0769 antitoxin in Vibrio parahaemolyticus | Descriptor: | DUF2384 domain-containing protein, RES domain-containing protein | Authors: | Song, X.J, Zhang, Y, Xu, Y.Y, Lin, Z. | Deposit date: | 2022-09-12 | Release date: | 2023-07-26 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structural insights of the toxin-antitoxin system VPA0770-VPA0769 in Vibrio parahaemolyticus. Int.J.Biol.Macromol., 242, 2023
|
|
7PUU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7puu by Molmil](/molmil-images/mine/7puu) | Crystal structure of carbonic anhydrase XII with methyl 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoate | Descriptor: | 1,2-ETHANEDIOL, Carbonic anhydrase 12, ZINC ION, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2021-09-30 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX. Int J Mol Sci, 23, 2021
|
|
7Q0D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q0d by Molmil](/molmil-images/mine/7q0d) | Human carbonic anhydrase I in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Carbonic anhydrase 1, ... | Authors: | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2021-10-14 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX. Int J Mol Sci, 23, 2021
|
|
7Q0E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q0e by Molmil](/molmil-images/mine/7q0e) | Human Carbonic Anhydrase II in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate | Descriptor: | BICINE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2021-10-14 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX. Int J Mol Sci, 23, 2021
|
|
7PUW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7puw by Molmil](/molmil-images/mine/7puw) | Crystal structure of carbonic anhydrase XII with methyl 2-chloro-4-[(2-phenylethyl)sulfanyl]-5-sulfamoylbenzoate | Descriptor: | 1,2-ETHANEDIOL, Carbonic anhydrase 12, ZINC ION, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2021-09-30 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX. Int J Mol Sci, 23, 2021
|
|
7PUV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7puv by Molmil](/molmil-images/mine/7puv) | Crystal structure of carbonic anhydrase XII with methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate | Descriptor: | 1,2-ETHANEDIOL, Carbonic anhydrase 12, DI(HYDROXYETHYL)ETHER, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2021-09-30 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX. Int J Mol Sci, 23, 2021
|
|
7Q0C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q0c by Molmil](/molmil-images/mine/7q0c) | Mimic carbonic anhydrase IX in complex with Methyl 2-chloro-4-(cyclohexylsulfanyl)-5-sulfamoylbenzoate | Descriptor: | ACETATE ION, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2021-10-14 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX. Int J Mol Sci, 23, 2021
|
|
7MB9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mb9 by Molmil](/molmil-images/mine/7mb9) | |
7MB4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mb4 by Molmil](/molmil-images/mine/7mb4) | |
7MB8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mb8 by Molmil](/molmil-images/mine/7mb8) | |
7MB5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mb5 by Molmil](/molmil-images/mine/7mb5) | |
7MB6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mb6 by Molmil](/molmil-images/mine/7mb6) | |
7MB7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mb7 by Molmil](/molmil-images/mine/7mb7) | |
8SKH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8skh by Molmil](/molmil-images/mine/8skh) | Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors | Descriptor: | 2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase nsp5 | Authors: | Knapp, M.S, Ornelas, E. | Deposit date: | 2023-04-19 | Release date: | 2023-06-07 | Last modified: | 2023-06-14 | Method: | X-RAY DIFFRACTION (1.882 Å) | Cite: | Discovery of Potent Pyrazoline-Based Covalent SARS-CoV-2 Main Protease Inhibitors. Chembiochem, 24, 2023
|
|
8SK4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sk4 by Molmil](/molmil-images/mine/8sk4) | |
8CZO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8czo by Molmil](/molmil-images/mine/8czo) | Cryo-EM structure of BCL10 CARD - MALT1 DD filament | Descriptor: | B-cell lymphoma/leukemia 10, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | Authors: | David, L, Wu, H. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2022-08-17 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | BCL10 Mutations Define Distinct Dependencies Guiding Precision Therapy for DLBCL. Cancer Discov, 12, 2022
|
|
8CZD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8czd by Molmil](/molmil-images/mine/8czd) | Cryo-EM structure of BCL10 R58Q filament | Descriptor: | B-cell lymphoma/leukemia 10 | Authors: | David, L, Wu, H. | Deposit date: | 2022-05-24 | Release date: | 2022-06-22 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (4.6 Å) | Cite: | BCL10 Mutations Define Distinct Dependencies Guiding Precision Therapy for DLBCL. Cancer Discov, 12, 2022
|
|
7AUV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7auv by Molmil](/molmil-images/mine/7auv) | The structure of ERK2 in complex with dual inhibitor ASTX029 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | Authors: | O'Reilly, M. | Deposit date: | 2020-11-03 | Release date: | 2021-10-06 | Last modified: | 2021-10-13 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | ASTX029, a Novel Dual-mechanism ERK Inhibitor, Modulates Both the Phosphorylation and Catalytic Activity of ERK. Mol.Cancer Ther., 20, 2021
|
|
5VAL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5val by Molmil](/molmil-images/mine/5val) | BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide | Descriptor: | N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide, Serine/threonine-protein kinase B-raf | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2017-03-27 | Release date: | 2017-06-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers. J. Med. Chem., 60, 2017
|
|
3M4Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3m4q by Molmil](/molmil-images/mine/3m4q) | |
5VAM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vam by Molmil](/molmil-images/mine/5vam) | BRAF in Complex with RAF709 | Descriptor: | N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide, Serine/threonine-protein kinase B-raf | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2017-03-27 | Release date: | 2017-06-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers. J. Med. Chem., 60, 2017
|
|
5JDC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jdc by Molmil](/molmil-images/mine/5jdc) | Trypanosoma brucei PTR1 in complex with inhibitor NP-13 (Hesperetin) | Descriptor: | (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | Authors: | Mangani, S, Pozzi, C, Di Pisa, F, Landi, G, Dello Iacono, L. | Deposit date: | 2016-04-16 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
|
|