8VXF
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![BU of 8vxf by Molmil](/molmil-images/mine/8vxf) | Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 15 | 分子名称: | (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine, Casein kinase I isoform delta | 著者 | Thompson, A.A, Milligan, C.M, Sharma, S. | 登録日 | 2024-02-04 | 公開日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett., 15, 2024
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9F9M
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![BU of 9f9m by Molmil](/molmil-images/mine/9f9m) | Crystal structure of MUS81-EME1 bound by compound 21. | 分子名称: | 5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | 著者 | Collie, G.W. | 登録日 | 2024-05-08 | 公開日 | 2024-06-19 | 最終更新日 | 2024-07-31 | 実験手法 | X-RAY DIFFRACTION (2.469 Å) | 主引用文献 | Fragment-Based Discovery of Novel MUS81 Inhibitors. Acs Med.Chem.Lett., 15, 2024
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9F9K
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![BU of 9f9k by Molmil](/molmil-images/mine/9f9k) | Crystal structure of MUS81-EME1 bound by compound 15. | 分子名称: | 5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | 著者 | Collie, G.W. | 登録日 | 2024-05-07 | 公開日 | 2024-07-03 | 最終更新日 | 2024-07-31 | 実験手法 | X-RAY DIFFRACTION (2.728 Å) | 主引用文献 | Fragment-Based Discovery of Novel MUS81 Inhibitors. Acs Med.Chem.Lett., 15, 2024
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4UHA
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![BU of 4uha by Molmil](/molmil-images/mine/4uha) | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile | 分子名称: | 3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(METHYL(2-(METHYLAMINO)ETHYL)AMINO)BENZONITRILE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2015-03-23 | 公開日 | 2015-07-15 | 最終更新日 | 2019-01-30 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | 2-Aminopyridines with a Truncated Side Chain To Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J. Med. Chem., 58, 2015
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5WB6
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![BU of 5wb6 by Molmil](/molmil-images/mine/5wb6) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate | 分子名称: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | 著者 | Sheriff, S. | 登録日 | 2017-06-28 | 公開日 | 2017-08-02 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Macrocyclic factor XIa inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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6KH8
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![BU of 6kh8 by Molmil](/molmil-images/mine/6kh8) | Solution structure of Zn free Bovine Pancreatic Insulin in 20% acetic acid-d4 (pH 1.9) | 分子名称: | Insulin A Chain, Insulin B chain | 著者 | Bhunia, A, Ratha, B.N, Kar, R.K, Brender, J.R. | 登録日 | 2019-07-14 | 公開日 | 2020-10-07 | 最終更新日 | 2020-11-18 | 実験手法 | SOLUTION NMR | 主引用文献 | High-resolution structure of a partially folded insulin aggregation intermediate. Proteins, 88, 2020
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5LQQ
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![BU of 5lqq by Molmil](/molmil-images/mine/5lqq) | Structure of Autotaxin (ENPP2) with LM350 | 分子名称: | 3-(6-chloranyl-2-methyl-1-phenyl-indol-3-yl)sulfanylbenzoic acid, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | 著者 | Keune, W.J, Heidebrecht, T, Castelmur, E, Joosten, R.P, Perrakis, A. | 登録日 | 2016-08-17 | 公開日 | 2016-12-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure-Activity Relationships of Small Molecule Autotaxin Inhibitors with a Discrete Binding Mode. J. Med. Chem., 60, 2017
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6C0S
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5XYX
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![BU of 5xyx by Molmil](/molmil-images/mine/5xyx) | The structure of p38 alpha in complex with a triazol inhibitor | 分子名称: | Mitogen-activated protein kinase 14, N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine | 著者 | Wang, Y.L, Sun, Y.Z, Cao, R, Liu, D, Li, L, Qi, X.B, Huang, N. | 登録日 | 2017-07-11 | 公開日 | 2018-01-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | 主引用文献 | In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery. J. Med. Chem., 60, 2017
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5XYY
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![BU of 5xyy by Molmil](/molmil-images/mine/5xyy) | The structure of p38 alpha in complex with a triazol inhibitor | 分子名称: | 3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol, Mitogen-activated protein kinase 14 | 著者 | Wang, Y.L, Sun, Y.Z, Cao, R, Liu, D, Li, L, Qi, X.B, Huang, N. | 登録日 | 2017-07-11 | 公開日 | 2018-01-17 | 最終更新日 | 2024-04-10 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery. J. Med. Chem., 60, 2017
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6DQ9
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![BU of 6dq9 by Molmil](/molmil-images/mine/6dq9) | Linked KDM5A JMJ Domain Bound to the Covalent Inhibitor N69 i.e. [2-((3-acrylamidophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid] | 分子名称: | 1,2-ETHANEDIOL, 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | 著者 | Horton, J.R, Cheng, X. | 登録日 | 2018-06-10 | 公開日 | 2018-11-21 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.748 Å) | 主引用文献 | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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8OR4
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![BU of 8or4 by Molmil](/molmil-images/mine/8or4) | Partially dissociated CAND1-CUL1-RBX1-SKP1-SKP2-CKS1-CDK2 | 分子名称: | Cullin-1, Cullin-associated NEDD8-dissociated protein 1, Cyclin-dependent kinase 2, ... | 著者 | Shaaban, M, Clapperton, J.A, Ding, S, Maeots, M.E, Enchev, R.I. | 登録日 | 2023-04-13 | 公開日 | 2023-06-28 | 最終更新日 | 2024-07-24 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | Structural and mechanistic insights into the CAND1-mediated SCF substrate receptor exchange. Mol.Cell, 83, 2023
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8OR0
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![BU of 8or0 by Molmil](/molmil-images/mine/8or0) | CAND1-CUL1-RBX1-SKP1-SKP2-CKS1-CDK2 | 分子名称: | Cullin-1, Cullin-associated NEDD8-dissociated protein 1, Cyclin-dependent kinase 2, ... | 著者 | Shaaban, M, Clapperton, J.A, Ding, S, Maeots, M.E, Enchev, R.I. | 登録日 | 2023-04-12 | 公開日 | 2023-06-28 | 最終更新日 | 2024-07-24 | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | 主引用文献 | Structural and mechanistic insights into the CAND1-mediated SCF substrate receptor exchange. Mol.Cell, 83, 2023
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5W8V
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6FQN
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![BU of 6fqn by Molmil](/molmil-images/mine/6fqn) | Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 2 | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol, ... | 著者 | De la Mora, E, Santoni, G, de Souza, J, Sussman, J, Silman, I, Baati, R, Weik, M, Nachon, F. | 登録日 | 2018-02-14 | 公開日 | 2018-08-29 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.30002666 Å) | 主引用文献 | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents. J. Med. Chem., 61, 2018
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6FLD
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![BU of 6fld by Molmil](/molmil-images/mine/6fld) | Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 1 | 分子名称: | 1,2-ETHANEDIOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol, ... | 著者 | De la Mora, E, Santoni, G, de Souza, J, Sussman, J, Silman, I, Baati, R, Weik, M, Nachon, F. | 登録日 | 2018-01-25 | 公開日 | 2018-08-29 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents. J. Med. Chem., 61, 2018
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5X1V
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![BU of 5x1v by Molmil](/molmil-images/mine/5x1v) | PKM2 in complex with compound 2 | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrole-2-carboxamide, Pyruvate kinase PKM | 著者 | Matsui, Y, Hanzawa, H. | 登録日 | 2017-01-27 | 公開日 | 2017-05-31 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery and structure-guided fragment-linking of 4-(2,3-dichlorobenzoyl)-1-methyl-pyrrole-2-carboxamide as a pyruvate kinase M2 activator Bioorg. Med. Chem., 25, 2017
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5X1W
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![BU of 5x1w by Molmil](/molmil-images/mine/5x1w) | PKM2 in complex with compound 5 | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-[2,3-bis(chloranyl)phenyl]carbonyl-N-[2-[[4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrol-2-yl]carbonylamino]ethyl]-1-methyl-pyrrole-2-carboxamide, Pyruvate kinase PKM | 著者 | Matsui, Y, Hanzawa, H. | 登録日 | 2017-01-27 | 公開日 | 2017-05-31 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Discovery and structure-guided fragment-linking of 4-(2,3-dichlorobenzoyl)-1-methyl-pyrrole-2-carboxamide as a pyruvate kinase M2 activator Bioorg. Med. Chem., 25, 2017
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6DQ5
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8OR3
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![BU of 8or3 by Molmil](/molmil-images/mine/8or3) | CAND1-CUL1-RBX1-SKP1-SKP2-DCNL1 | 分子名称: | Cullin-1, Cullin-associated NEDD8-dissociated protein 1, DCN1-like protein 1, ... | 著者 | Shaaban, M, Clapperton, J.A, Ding, S, Maeots, M.E, Enchev, R.I. | 登録日 | 2023-04-13 | 公開日 | 2023-06-28 | 最終更新日 | 2024-07-24 | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | 主引用文献 | Structural and mechanistic insights into the CAND1-mediated SCF substrate receptor exchange. Mol.Cell, 83, 2023
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8OR2
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![BU of 8or2 by Molmil](/molmil-images/mine/8or2) | CAND1-CUL1-RBX1-DCNL1 | 分子名称: | Cullin-1, Cullin-associated NEDD8-dissociated protein 1, DCN1-like protein 1, ... | 著者 | Shaaban, M, Clapperton, J.A, Ding, S, Maeots, M.E, Enchev, R.I. | 登録日 | 2023-04-12 | 公開日 | 2023-06-28 | 最終更新日 | 2024-07-24 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Structural and mechanistic insights into the CAND1-mediated SCF substrate receptor exchange. Mol.Cell, 83, 2023
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8G2C
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![BU of 8g2c by Molmil](/molmil-images/mine/8g2c) | Crystal structure of the A2503-C2,C8-dimethylated Thermus thermophilus 70S ribosome in complex with tylosin, mRNA, aminoacylated A-site Phe-tRNAphe, aminoacylated P-site fMet-tRNAmet, and deacylated E-site tRNAphe at 2.65A resolution | 分子名称: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | 著者 | Aleksandrova, E.V, Wu, K.J.Y, Tresco, B.I.C, Syroegin, E.A, Killeavy, E.E, Balasanyants, S.M, Svetlov, M.S, Gregory, S.T, Atkinson, G.C, Myers, A.G, Polikanov, Y.S. | 登録日 | 2023-02-03 | 公開日 | 2023-12-27 | 最終更新日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Structural basis of Cfr-mediated antimicrobial resistance and mechanisms to evade it. Nat.Chem.Biol., 20, 2024
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4Y8X
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6DQ4
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![BU of 6dq4 by Molmil](/molmil-images/mine/6dq4) | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR GSK-J1 | 分子名称: | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Horton, J.R, Cheng, X. | 登録日 | 2018-06-10 | 公開日 | 2018-11-21 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.392 Å) | 主引用文献 | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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4Y8Z
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