8U0Q
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![BU of 8u0q by Molmil](/molmil-images/mine/8u0q) | Co-crystal structure of optimized analog TDI-13537 provided new insights into the potency determinants of the sulfonamide inhibitor series | 分子名称: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | 著者 | Dementiev, A.A, Michino, M, Vendome, J, Ginn, J, Bryk, R, Olland, A. | 登録日 | 2023-08-29 | 公開日 | 2024-01-03 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors. Acs Bio Med Chem Au, 3, 2023
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7N18
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![BU of 7n18 by Molmil](/molmil-images/mine/7n18) | Clostridium botulinum Neurotoxin Serotype A Light Chain Inhibited by a Chiral Hydroxamic Acid | 分子名称: | (3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide, (3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide, Botulinum neurotoxin type A, ... | 著者 | Silvaggi, N.R, Allen, K.N. | 登録日 | 2021-05-27 | 公開日 | 2022-07-06 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Use of Crystallography and Molecular Modeling for the Inhibition of the Botulinum Neurotoxin A Protease. Acs Med.Chem.Lett., 12, 2021
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6V9C
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![BU of 6v9c by Molmil](/molmil-images/mine/6v9c) | Crystal structure of FGFR4 kinase domain in complex with covalent inhibitor | 分子名称: | Fibroblast growth factor receptor 4, N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide, SULFATE ION | 著者 | Liu, J, Liu, H. | 登録日 | 2019-12-13 | 公開日 | 2020-03-25 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of Selective, Covalent FGFR4 Inhibitors with Antitumor Activity in Models of Hepatocellular Carcinoma. Acs Med.Chem.Lett., 11, 2020
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6HD4
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![BU of 6hd4 by Molmil](/molmil-images/mine/6hd4) | ABL1 IN COMPLEX WITH COMPOUND 7 AND IMATINIB (STI-571) | 分子名称: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide, CHLORIDE ION, ... | 著者 | Cowan-Jacob, S.W. | 登録日 | 2018-08-17 | 公開日 | 2018-10-24 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1. J. Med. Chem., 61, 2018
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5O9A
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![BU of 5o9a by Molmil](/molmil-images/mine/5o9a) | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L504Y-N775S) in complex with glutamate and BPAM121 at 1.78 A resolution | 分子名称: | 1,2-ETHANEDIOL, 7-chloro-4-(2-fluoroethyl)-2,3-dihydro-1,2,4-benzothiadiazine 1,1-dioxide, CHLORIDE ION, ... | 著者 | Laulumaa, S, Rovinskaja, K, Frydenvang, K.A, Kastrup, J.S. | 登録日 | 2017-06-16 | 公開日 | 2018-01-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | 7-Phenoxy-Substituted 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides as Positive Allosteric Modulators of alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptors with Nanomolar Potency. J. Med. Chem., 61, 2018
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7RNI
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![BU of 7rni by Molmil](/molmil-images/mine/7rni) | |
7RN5
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6HD6
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![BU of 6hd6 by Molmil](/molmil-images/mine/6hd6) | ABL1 IN COMPLEX WITH COMPOUND6 AND IMATINIB (STI-571) | 分子名称: | 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, ... | 著者 | Cowan-Jacob, S.W. | 登録日 | 2018-08-17 | 公開日 | 2018-09-12 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1. J. Med. Chem., 61, 2018
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9BC4
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![BU of 9bc4 by Molmil](/molmil-images/mine/9bc4) | Transglutaminase 2 - Intermediate State | 分子名称: | CALCIUM ION, GLYCEROL, HB-225 (gluten peptidomimetic TG2 inhibitor), ... | 著者 | Sewa, A.S, Mathews, I.I, Khosla, C. | 登録日 | 2024-04-07 | 公開日 | 2024-07-03 | 最終更新日 | 2024-07-17 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Structural and mechanistic analysis of Ca 2+ -dependent regulation of transglutaminase 2 activity using a Ca 2+ -bound intermediate state. Proc.Natl.Acad.Sci.USA, 121, 2024
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6PE6
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![BU of 6pe6 by Molmil](/molmil-images/mine/6pe6) | PANK3 complex structure with compound PZ-3022 | 分子名称: | 6-{4-[(4-cyclopropylphenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | 著者 | White, S.W, Yun, M. | 登録日 | 2019-06-20 | 公開日 | 2020-12-23 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Pantothenate kinase activation relieves coenzyme A sequestration and improves mitochondrial function in mice with propionic acidemia. Sci Transl Med, 13, 2021
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5U0G
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![BU of 5u0g by Molmil](/molmil-images/mine/5u0g) | Identification of a New Zinc Binding Chemotype by Fragment Screening | 分子名称: | (5R)-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione, 1,2-ETHANEDIOL, Carbonic anhydrase 2, ... | 著者 | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | 登録日 | 2016-11-23 | 公開日 | 2017-08-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5U0D
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![BU of 5u0d by Molmil](/molmil-images/mine/5u0d) | Identification of a New Zinc Binding Chemotype by Fragment Screening | 分子名称: | (5R)-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one, Carbonic anhydrase 2, GLYCEROL, ... | 著者 | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | 登録日 | 2016-11-23 | 公開日 | 2017-08-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5U0F
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![BU of 5u0f by Molmil](/molmil-images/mine/5u0f) | Identification of a New Zinc Binding Chemotype by Fragment Screening | 分子名称: | (5R)-5-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one, Carbonic anhydrase 2, ZINC ION | 著者 | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | 登録日 | 2016-11-23 | 公開日 | 2017-08-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | 主引用文献 | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5TY1
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5TY9
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![BU of 5ty9 by Molmil](/molmil-images/mine/5ty9) | Identification of a New Zinc Binding Chemotype by Fragment Screening | 分子名称: | (5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | 著者 | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | 登録日 | 2016-11-18 | 公開日 | 2017-08-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5GXO
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![BU of 5gxo by Molmil](/molmil-images/mine/5gxo) | Discovery of a compound that activates SIRT3 to deacetylate Manganese Superoxide Dismutase | 分子名称: | MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial | 著者 | Lu, J, Li, J, Wu, M, Wang, J, Xia, Q. | 登録日 | 2016-09-19 | 公開日 | 2017-08-09 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | A small molecule activator of SIRT3 promotes deacetylation and activation of manganese superoxide dismutase. Free Radic. Biol. Med., 112, 2017
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5TY8
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![BU of 5ty8 by Molmil](/molmil-images/mine/5ty8) | Identification of a New Zinc Binding Chemotype by Fragment Screening | 分子名称: | (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | 著者 | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | 登録日 | 2016-11-18 | 公開日 | 2017-08-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5TXY
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![BU of 5txy by Molmil](/molmil-images/mine/5txy) | Identification of a New Zinc Binding Chemotype of by Fragment Screening on human carbonic anhydrase | 分子名称: | (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, FORMIC ACID, ... | 著者 | Ren, B, Peat, T.S, Poulsen, S.-A. | 登録日 | 2016-11-17 | 公開日 | 2017-08-30 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.206 Å) | 主引用文献 | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5TYA
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![BU of 5tya by Molmil](/molmil-images/mine/5tya) | Identification of a New Zinc Binding Chemotype by Fragment Screening | 分子名称: | (5R)-5-phenyl-1,3-thiazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | 著者 | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | 登録日 | 2016-11-18 | 公開日 | 2017-08-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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8VW5
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![BU of 8vw5 by Molmil](/molmil-images/mine/8vw5) | Crystal structure of Cbl-b TKB bound to compound 2 | 分子名称: | CALCIUM ION, E3 ubiquitin-protein ligase CBL-B, MAGNESIUM ION, ... | 著者 | Yu, C, Murray, J, Hsu, P.L. | 登録日 | 2024-01-31 | 公開日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Optimization of a Novel DEL Hit That Binds in the Cbl-b SH2 Domain and Blocks Substrate Binding. Acs Med.Chem.Lett., 15, 2024
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8VW4
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![BU of 8vw4 by Molmil](/molmil-images/mine/8vw4) | Crystal structure of Cbl-b TKB bound to compound 26 | 分子名称: | (7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid, DI(HYDROXYETHYL)ETHER, E3 ubiquitin-protein ligase CBL-B, ... | 著者 | Yu, C, Murray, J, Hsu, P.L. | 登録日 | 2024-01-31 | 公開日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Optimization of a Novel DEL Hit That Binds in the Cbl-b SH2 Domain and Blocks Substrate Binding. Acs Med.Chem.Lett., 15, 2024
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5U0E
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![BU of 5u0e by Molmil](/molmil-images/mine/5u0e) | Identification of a New Zinc Binding Chemotype by Fragment Screening | 分子名称: | (5R)-5-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one, 1,2-ETHANEDIOL, Carbonic anhydrase 2, ... | 著者 | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | 登録日 | 2016-11-23 | 公開日 | 2017-08-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5VGY
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5U06
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![BU of 5u06 by Molmil](/molmil-images/mine/5u06) | Grb7-SH2 with bicyclic peptide inhibitor containing a pY mimetic | 分子名称: | Growth factor receptor-bound protein 7, POTASSIUM ION, bicyclic peptide inhibitor: LYS-PHE-GLU-GLY-CMF-ASP-ASN-GLU-CST | 著者 | Watson, G.M, Wilce, J.A. | 登録日 | 2016-11-22 | 公開日 | 2017-11-15 | 最終更新日 | 2020-01-08 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery, Development, and Cellular Delivery of Potent and Selective Bicyclic Peptide Inhibitors of Grb7 Cancer Target. J. Med. Chem., 60, 2017
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5U1Q
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![BU of 5u1q by Molmil](/molmil-images/mine/5u1q) | Grb7-SH2 with bicyclic peptide inhibitor | 分子名称: | CHLORIDE ION, Growth factor receptor-bound protein 7, LYS-PHE-GLU-GLY-TYR-ASP-ASN-GLU-CST | 著者 | Watson, G.M, Wilce, M.C.J, Wilce, J.A. | 登録日 | 2016-11-28 | 公開日 | 2017-11-15 | 最終更新日 | 2020-01-08 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery, Development, and Cellular Delivery of Potent and Selective Bicyclic Peptide Inhibitors of Grb7 Cancer Target. J. Med. Chem., 60, 2017
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