4IR3
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![BU of 4ir3 by Molmil](/molmil-images/mine/4ir3) | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone (GSK2833282A) | 分子名称: | 1,2-ETHANEDIOL, 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B, ... | 著者 | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2013-01-14 | 公開日 | 2013-01-23 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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4IR6
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![BU of 4ir6 by Molmil](/molmil-images/mine/4ir6) | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(METHYLSULFONYL)PHENYL]-7-PHENOXYINDOLIZIN-3-YL}ETHANONE (GSK2838097A) | 分子名称: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | 著者 | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2013-01-14 | 公開日 | 2013-01-23 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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7TZJ
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![BU of 7tzj by Molmil](/molmil-images/mine/7tzj) | SARS CoV-2 PLpro in complex with inhibitor 3k | 分子名称: | DIMETHYL SULFOXIDE, N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide, Papain-like protease, ... | 著者 | Calleja, D.J, Klemm, T, Lechtenberg, B.C, Kuchel, N.W, Lessene, G, Komander, D. | 登録日 | 2022-02-15 | 公開日 | 2022-03-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | 主引用文献 | Insights Into Drug Repurposing, as Well as Specificity and Compound Properties of Piperidine-Based SARS-CoV-2 PLpro Inhibitors. Front Chem, 10, 2022
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7UK2
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![BU of 7uk2 by Molmil](/molmil-images/mine/7uk2) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NN-390 | 分子名称: | Hdac6 protein, N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide, POTASSIUM ION, ... | 著者 | Erdogan, F, Seo, H.-S, Dhe-Paganon, S. | 登録日 | 2022-03-31 | 公開日 | 2022-11-02 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | High Efficacy and Drug Synergy of HDAC6-Selective Inhibitor NN-429 in Natural Killer (NK)/T-Cell Lymphoma. Pharmaceuticals, 15, 2022
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4EY4
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![BU of 4ey4 by Molmil](/molmil-images/mine/4ey4) | Crystal Structure of Recombinant Human Acetylcholinesterase in the Apo state | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Cheung, J, Rudolph, M, Burshteyn, F, Cassidy, M, Gary, E, Love, J, Height, J, Franklin, M. | 登録日 | 2012-05-01 | 公開日 | 2012-10-17 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.156 Å) | 主引用文献 | Structures of human acetylcholinesterase in complex with pharmacologically important ligands. J.Med.Chem., 55, 2012
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4EY7
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![BU of 4ey7 by Molmil](/molmil-images/mine/4ey7) | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Donepezil | 分子名称: | 1,2-ETHANEDIOL, 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Cheung, J, Rudolph, M, Burshteyn, F, Cassidy, M, Gary, E, Love, J, Height, J, Franklin, M. | 登録日 | 2012-05-01 | 公開日 | 2012-10-17 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.3509 Å) | 主引用文献 | Structures of human acetylcholinesterase in complex with pharmacologically important ligands. J.Med.Chem., 55, 2012
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2CN1
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![BU of 2cn1 by Molmil](/molmil-images/mine/2cn1) | Crystal structure of Human Cytosolic 5'-Nucleotidase III (NT5C3) | 分子名称: | CYTOSOLIC 5'-NUCLEOTIDASE III | 著者 | Wallden, K, Stenmark, P, Arrowsmith, C, Berglund, H, Collins, R, Edwards, A, Ehn, M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Hallberg, B.M, Holmberg Schiavone, L, Hogbom, M, Kotenyova, T, Magnusdottir, A, Nilsson-Ehle, P, Nyman, T, Ogg, D, Persson, C, Sagemark, J, Sundstrom, M, Thorsell, A.G, Uppenberg, J, Van Den Berg, S, Weigelt, J, Welin, M, Nordlund, P. | 登録日 | 2006-05-17 | 公開日 | 2006-06-12 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | 主引用文献 | Crystal Structure of Human Cytosolic 5'-Nucleotidase II: Insights Into Allosteric Regulation and Substrate Recognition. J.Biol.Chem., 282, 2007
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3GJJ
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![BU of 3gjj by Molmil](/molmil-images/mine/3gjj) | crystal structure of a DNA duplex containing 7,8-dihydropyridol[2,3-d]pyrimidin-2-one | 分子名称: | 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, 5'-D(*CP*GP*CP*GP*AP*AP*TP*(B7C)P*CP*GP*CP*G)-3' | 著者 | Takenaka, A, Juan, E.C.M, Shimizu, S, Haraguchi, T, Xiao, M, Kurose, T, Ohkubo, A, Sekine, M, Shibata, T, Millington, C.L, Williams, D.M. | 登録日 | 2009-03-09 | 公開日 | 2010-03-31 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Insights into the stabilizing contributions of bicyclic cytosine analogues: crystal structures of DNA duplexes containing 7,8-dihydropyridol[2,3-d]pyrimidin-2-one To be Published
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4CE8
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![BU of 4ce8 by Molmil](/molmil-images/mine/4ce8) | Perdeuterated Pseudomonas aeruginosa Lectin II complex with hydrogenated L-Fucose and Calcium | 分子名称: | CALCIUM ION, FUCOSE-BINDING LECTIN PA-IIL, SULFATE ION, ... | 著者 | Cuypers, M.G, Mitchell, E.P, Mossou, E, Pokorna, M, Wimmerova, M, Imberty, A, Moulin, M, Haertlein, M, Forsyth, V.T. | 登録日 | 2013-11-10 | 公開日 | 2014-11-12 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (0.9 Å) | 主引用文献 | Perdeuterated Pseudomonas Aeruginosa Lectin II Complex with Hydrogenated L Fucose and Calcium To be Published
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4JRG
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![BU of 4jrg by Molmil](/molmil-images/mine/4jrg) | The 1.9A crystal structure of humanized Xenopus MDM2 with RO5313109 - a pyrrolidine MDM2 inhibitor | 分子名称: | (3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide, E3 ubiquitin-protein ligase Mdm2 | 著者 | Graves, B.J, Janson, C.A, Lukacs, C. | 登録日 | 2013-03-21 | 公開日 | 2013-07-24 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of RG7388, a Potent and Selective p53-MDM2 Inhibitor in Clinical Development. J.Med.Chem., 56, 2013
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4J7D
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![BU of 4j7d by Molmil](/molmil-images/mine/4j7d) | The 1.25A crystal structure of humanized Xenopus MDM2 with a nutlin fragment, RO5045331 | 分子名称: | (4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | 著者 | Janson, C, Lukacs, C, Graves, B. | 登録日 | 2013-02-13 | 公開日 | 2013-08-07 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Deconstruction of a nutlin: dissecting the binding determinants of a potent protein-protein interaction inhibitor. ACS Med Chem Lett, 4, 2013
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2XS6
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![BU of 2xs6 by Molmil](/molmil-images/mine/2xs6) | CRYSTAL STRUCTURE OF THE RHOGAP DOMAIN OF HUMAN PIK3R2 | 分子名称: | CHLORIDE ION, PHOSPHATIDYLINOSITOL 3-KINASE REGULATORY SUBUNIT BETA | 著者 | Tresaugues, L, Welin, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Karlberg, T, Kol, S, Kotenyova, T, Kouznetsova, E, Moche, M, Nyman, T, Persson, C, Schuler, H, Schutz, P, Siponen, M.I, Thorsell, A.G, van der Berg, S, Wahlberg, E, Weigelt, J, Nordlund, P. | 登録日 | 2010-09-24 | 公開日 | 2010-11-17 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | The Structure and Catalytic Mechanism of Human Sphingomyelin Phosphodiesterase Like 3A - an Acid Sphingomyelinase Homolog with a Novel Nucleotide Hydrolase Activity. FEBS J., 283, 2016
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4J7E
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![BU of 4j7e by Molmil](/molmil-images/mine/4j7e) | The 1.63A crystal structure of humanized Xenopus MDM2 with a nutlin fragment, RO5524529 | 分子名称: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, [(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone | 著者 | Janson, C, Lukacs, C, Graves, B. | 登録日 | 2013-02-13 | 公開日 | 2013-08-07 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Deconstruction of a nutlin: dissecting the binding determinants of a potent protein-protein interaction inhibitor. ACS Med Chem Lett, 4, 2013
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5SE8
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![BU of 5se8 by Molmil](/molmil-images/mine/5se8) | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]pyrazole-3-carboxamide | 分子名称: | 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | 著者 | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2022-01-21 | 公開日 | 2022-10-12 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SFO
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![BU of 5sfo by Molmil](/molmil-images/mine/5sfo) | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazole-3-carboxamide | 分子名称: | 4-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | 著者 | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2022-01-21 | 公開日 | 2022-10-12 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SFN
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![BU of 5sfn by Molmil](/molmil-images/mine/5sfn) | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]pyrazole-3-carboxamide | 分子名称: | 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | 著者 | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2022-01-21 | 公開日 | 2022-10-12 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SF8
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![BU of 5sf8 by Molmil](/molmil-images/mine/5sf8) | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]pyrazole-3-carboxamide | 分子名称: | 4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | 著者 | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2022-01-21 | 公開日 | 2022-10-12 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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1SDF
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![BU of 1sdf by Molmil](/molmil-images/mine/1sdf) | SOLUTION STRUCTURE OF STROMAL CELL-DERIVED FACTOR-1 (SDF-1), NMR, MINIMIZED AVERAGE STRUCTURE | 分子名称: | STROMAL CELL-DERIVED FACTOR-1 | 著者 | Crump, M.P, Rajarathnam, K, Clark-Lewis, I, Sykes, B.D. | 登録日 | 1997-11-15 | 公開日 | 1998-01-28 | 最終更新日 | 2022-03-02 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution structure and basis for functional activity of stromal cell-derived factor-1; dissociation of CXCR4 activation from binding and inhibition of HIV-1. EMBO J., 16, 1997
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4N4B
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![BU of 4n4b by Molmil](/molmil-images/mine/4n4b) | Crystal Structure of the alpha-L-arabinofuranosidase PaAbf62A from Podospora anserina | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | 著者 | Siguier, B, Dumon, C, Mourey, L, Tranier, S. | 登録日 | 2013-10-08 | 公開日 | 2014-01-15 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | First Structural Insights into alpha-L-Arabinofuranosidases from the Two GH62 Glycoside Hydrolase Subfamilies. J.Biol.Chem., 289, 2014
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4N6Z
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![BU of 4n6z by Molmil](/molmil-images/mine/4n6z) | Pim1 Complexed with a pyridylcarboxamide | 分子名称: | 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | 著者 | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | 登録日 | 2013-10-14 | 公開日 | 2013-11-06 | 最終更新日 | 2014-07-02 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors. ACS Med Chem Lett, 4, 2013
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6UZC
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![BU of 6uzc by Molmil](/molmil-images/mine/6uzc) | |
4N2R
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![BU of 4n2r by Molmil](/molmil-images/mine/4n2r) | Crystal Structure of the alpha-L-arabinofuranosidase UmAbf62A from Ustilago maydis in complex with L-arabinofuranose | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, alpha-L-arabinofuranose, ... | 著者 | Siguier, B, Dumon, C, Mourey, L, Tranier, S. | 登録日 | 2013-10-06 | 公開日 | 2014-01-15 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | First Structural Insights into alpha-L-Arabinofuranosidases from the Two GH62 Glycoside Hydrolase Subfamilies. J.Biol.Chem., 289, 2014
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4N2Z
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![BU of 4n2z by Molmil](/molmil-images/mine/4n2z) | Crystal Structure of the alpha-L-arabinofuranosidase PaAbf62A from Podospora anserina in complex with cellotriose | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | 著者 | Siguier, B, Dumon, C, Mourey, L, Tranier, S. | 登録日 | 2013-10-06 | 公開日 | 2014-01-15 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | First Structural Insights into alpha-L-Arabinofuranosidases from the Two GH62 Glycoside Hydrolase Subfamilies. J.Biol.Chem., 289, 2014
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4N70
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![BU of 4n70 by Molmil](/molmil-images/mine/4n70) | Pim1 Complexed with a pyridylcarboxamide | 分子名称: | N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide, Serine/threonine-protein kinase pim-1 | 著者 | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | 登録日 | 2013-10-14 | 公開日 | 2013-11-06 | 最終更新日 | 2014-07-02 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors. ACS Med Chem Lett, 4, 2013
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4CFL
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![BU of 4cfl by Molmil](/molmil-images/mine/4cfl) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH LY303511 | 分子名称: | 1,2-ETHANEDIOL, 8-phenyl-2-piperazin-1-yl-chromen-4-one, BRD4 PROTEIN, ... | 著者 | Chung, C, Dittmann, A, Drewes, G. | 登録日 | 2013-11-18 | 公開日 | 2014-01-15 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | The Commonly Used Pi3-Kinase Probe Ly294002 is an Inhibitor of Bet Bromodomains. Acs Chem.Biol., 9, 2014
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