6ODB
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![BU of 6odb by Molmil](/molmil-images/mine/6odb) | Crystal structure of HDAC8 in complex with compound 3 | 分子名称: | GLYCEROL, Histone deacetylase 8, N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide, ... | 著者 | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | 登録日 | 2019-03-26 | 公開日 | 2020-04-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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6ODC
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![BU of 6odc by Molmil](/molmil-images/mine/6odc) | Crystal structure of HDAC8 in complex with compound 30 | 分子名称: | (2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide, 1,2-ETHANEDIOL, Histone deacetylase 8, ... | 著者 | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | 登録日 | 2019-03-26 | 公開日 | 2020-04-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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6ODA
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![BU of 6oda by Molmil](/molmil-images/mine/6oda) | Crystal structure of HDAC8 in complex with compound 2 | 分子名称: | Histone deacetylase 8, N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide, POTASSIUM ION, ... | 著者 | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | 登録日 | 2019-03-26 | 公開日 | 2020-04-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.88 Å) | 主引用文献 | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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4EZ3
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![BU of 4ez3 by Molmil](/molmil-images/mine/4ez3) | CDK2 in complex with NSC 134199 | 分子名称: | 1,2-ETHANEDIOL, 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide, Cyclin-dependent kinase 2 | 著者 | Alam, R, Martin, M, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2012-05-02 | 公開日 | 2012-08-22 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
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7UG1
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![BU of 7ug1 by Molmil](/molmil-images/mine/7ug1) | |
7S16
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![BU of 7s16 by Molmil](/molmil-images/mine/7s16) | Crystal structure of alpha-COP-WD40 domain R57A mutant | 分子名称: | Coatomer subunit alpha, SODIUM ION | 著者 | Dey, D, Singh, S, Khan, S, Martin, M, Schnicker, N, Gakhar, L, Pierce, B, Hasan, S.S. | 登録日 | 2021-09-01 | 公開日 | 2022-02-16 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | An extended motif in the SARS-CoV-2 spike modulates binding and release of host coatomer in retrograde trafficking Commun Biol, 5, 2022
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7S22
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![BU of 7s22 by Molmil](/molmil-images/mine/7s22) | Crystal structure of alpha-COP-WD40 domain | 分子名称: | Coatomer subunit alpha | 著者 | Dey, D, Singh, S, Khan, S, Martin, M, Schnicker, N, Gakhar, L, Pierce, B, Hasan, S.S. | 登録日 | 2021-09-02 | 公開日 | 2022-02-16 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | An extended motif in the SARS-CoV-2 spike modulates binding and release of host coatomer in retrograde trafficking Commun Biol, 5, 2022
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7S23
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![BU of 7s23 by Molmil](/molmil-images/mine/7s23) | Crystal structure of alpha-COP-WD40 domain, Y139A mutant | 分子名称: | Coatomer subunit alpha | 著者 | Dey, D, Singh, S, Khan, S, Martin, M, Schnicker, N, Gakhar, L, Pierce, B, Hasan, S.S. | 登録日 | 2021-09-03 | 公開日 | 2022-02-16 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | An extended motif in the SARS-CoV-2 spike modulates binding and release of host coatomer in retrograde trafficking Commun Biol, 5, 2022
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3D9W
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![BU of 3d9w by Molmil](/molmil-images/mine/3d9w) | Crystal Structure Analysis of Nocardia farcinica Arylamine N-acetyltransferase | 分子名称: | Putative acetyltransferase | 著者 | Li de la Sierra-Gallay, I, Pluvinage, B, Rodrigues-Lima, F, Martins, M, Dupret, J.M. | 登録日 | 2008-05-28 | 公開日 | 2008-09-02 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Functional and structural characterization of the arylamine N-acetyltransferase from the opportunistic pathogen Nocardia farcinica J.Mol.Biol., 383, 2008
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5JD3
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![BU of 5jd3 by Molmil](/molmil-images/mine/5jd3) | Crystal structure of LAE5, an alpha/beta hydrolase enzyme from the metagenome of Lake Arreo, Spain | 分子名称: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, LAE5, ... | 著者 | Stogios, P.J, Xu, X, Nocek, B, Cui, H, Yim, V, Martinez-Martinez, M, Alcaide, M, Ferrer, M, Savchenko, A. | 登録日 | 2016-04-15 | 公開日 | 2016-05-04 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | To be published To Be Published
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5JD4
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![BU of 5jd4 by Molmil](/molmil-images/mine/5jd4) | Crystal structure of LAE6 Ser161Ala mutant, an alpha/beta hydrolase enzyme from the metagenome of Lake Arreo, Spain | 分子名称: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, BENZAMIDINE, CHLORIDE ION, ... | 著者 | Stogios, P.J, Xu, X, Alcaide, M, Yim, V, Cui, H, Martinez-Martinez, M, Ferrer, M, Savchenko, A. | 登録日 | 2016-04-15 | 公開日 | 2016-05-04 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Crystal structure of LAE6 Ser161Ala mutant, an alpha/beta hydrolase enzyme from the metagenome of Lake Arreo, Spain To Be Published
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5JD5
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![BU of 5jd5 by Molmil](/molmil-images/mine/5jd5) | Crystal structure of MGS-MilE3, an alpha/beta hydrolase enzyme from the metagenome of pyrene-phenanthrene enrichment culture with sediment sample of Milazzo Harbor, Italy | 分子名称: | CHLORIDE ION, MGS-MilE3 | 著者 | Stogios, P.J, Xu, X, Cui, H, Martinez-Martinez, M, Chernikova, T.N, Golyshin, P.N, Yakimov, M.M, Ferrer, M, Savchenko, A. | 登録日 | 2016-04-15 | 公開日 | 2016-05-04 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Crystal structure of MGS-MilE3, an alpha/beta hydrolase enzyme from the metagenome of pyrene-phenanthrene enrichment culture with sediment sample of Milazzo Harbor, Italy To Be Published
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5JD6
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![BU of 5jd6 by Molmil](/molmil-images/mine/5jd6) | Crystal structure of MGS-MChE2, an alpha/beta hydrolase enzyme from the metagenome of sediments from the lagoon of Mar Chica, Morocco | 分子名称: | MGS-MChE2 | 著者 | Stogios, P.J, Xu, X, Nocek, B, Yim, V, Cui, H, Martinez-Martinez, M, Golyshin, P.N, Yakima, M.M, Ferrer, M, Savchenko, A. | 登録日 | 2016-04-15 | 公開日 | 2016-05-04 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.463 Å) | 主引用文献 | Crystal structure of MGS-MChE2, an alpha/beta hydrolase enzyme from the metagenome of sediments from the lagoon of Mar Chica, Morocco To Be Published
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3EY6
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![BU of 3ey6 by Molmil](/molmil-images/mine/3ey6) | Crystal structure of the FK506-binding domain of human FKBP38 | 分子名称: | FK506-binding protein 8 | 著者 | Parthier, C, Maestre-Martinez, M, Neumann, P, Edlich, F, Fischer, G, Luecke, C, Stubbs, M.T. | 登録日 | 2008-10-19 | 公開日 | 2009-10-27 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | A charge-sensitive loop in the FKBP38 catalytic domain modulates Bcl-2 binding. J.Mol.Recognit., 24, 2011
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2F2D
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![BU of 2f2d by Molmil](/molmil-images/mine/2f2d) | Solution structure of the FK506-binding domain of human FKBP38 | 分子名称: | 38 kDa FK-506 binding protein homolog, FKBP38 | 著者 | Maestre-Martinez, M, Edlich, F, Jarczowski, F, Weiwad, M, Fischer, G, Luecke, C. | 登録日 | 2005-11-16 | 公開日 | 2006-05-02 | 最終更新日 | 2024-05-29 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution Structure of the FK506-Binding Domain of Human FKBP38 J.BIOMOL.NMR, 34, 2006
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6OTD
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![BU of 6otd by Molmil](/molmil-images/mine/6otd) | Globin sensor domain of AfGcHK in monomeric form, with imidazole | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, Globin-coupled histidine kinase, IMIDAZOLE, ... | 著者 | Skalova, T, Dohnalek, J, Kolenko, P, Stranava, M, Lengalova, A, Martinkova, M. | 登録日 | 2019-05-03 | 公開日 | 2020-01-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Disruption of the dimerization interface of the sensing domain in the dimeric heme-based oxygen sensorAfGcHK abolishes bacterial signal transduction. J.Biol.Chem., 295, 2020
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4TR2
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![BU of 4tr2 by Molmil](/molmil-images/mine/4tr2) | Crystal structure of PvSUB1 | 分子名称: | CALCIUM ION, PHOSPHATE ION, Subtilisin-like 1 serine protease | 著者 | Giganti, D, Bouillon, A, Martinez, M, Weber, P, Girard-Blanc, C, Petres, S, Haouz, A, Barale, J.C, Alzari, P.M. | 登録日 | 2014-06-13 | 公開日 | 2014-09-17 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | A novel Plasmodium-specific prodomain fold regulates the malaria drug target SUB1 subtilase. Nat Commun, 5, 2014
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2HDP
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![BU of 2hdp by Molmil](/molmil-images/mine/2hdp) | Solution Structure of Hdm2 RING Finger Domain | 分子名称: | Ubiquitin-protein ligase E3 Mdm2, ZINC ION | 著者 | Kostic, M, Matt, T, Yamout-Martinez, M, Dyson, H.J, Wright, P.E. | 登録日 | 2006-06-20 | 公開日 | 2006-11-21 | 最終更新日 | 2024-05-29 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution structure of the Hdm2 C2H2C4 RING, a domain critical for ubiquitination of p53. J.Mol.Biol., 363, 2006
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7QDH
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![BU of 7qdh by Molmil](/molmil-images/mine/7qdh) | SARS-CoV-2 S protein S:D614G mutant 1-up | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein,Fibritin | 著者 | Ginex, T, Marco-Marin, C, Wieczor, M, Mata, C.P, Krieger, J, Lopez-Redondo, M.L, Frances-Gomez, C, Ruiz-Rodriguez, P, Melero, R, Sanchez-Sorzano, C.O, Martinez, M, Gougeard, N, Forcada-Nadal, A, Zamora-Caballero, S, Gozalbo-Rovira, R, Sanz-Frasquet, C, Bravo, J, Rubio, V, Marina, A, Geller, R, Comas, I, Gil, C, Coscolla, M, Orozco, M, LLacer, J.L, Carazo, J.M. | 登録日 | 2021-11-27 | 公開日 | 2022-05-25 | 最終更新日 | 2022-08-10 | 実験手法 | ELECTRON MICROSCOPY (4.2 Å) | 主引用文献 | The structural role of SARS-CoV-2 genetic background in the emergence and success of spike mutations: The case of the spike A222V mutation. Plos Pathog., 18, 2022
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7QDG
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![BU of 7qdg by Molmil](/molmil-images/mine/7qdg) | SARS-CoV-2 S protein S:A222V + S:D614G mutant 1-up | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Ginex, T, Marco-Marin, C, Wieczor, M, Mata, C.P, Krieger, J, Lopez-Redondo, M.L, Frances-Gomez, C, Ruiz-Rodriguez, P, Melero, R, Sanchez-Sorzano, C.O, Martinez, M, Gougeard, N, Forcada-Nadal, A, Zamora-Caballero, S, Gozalbo-Rovira, R, Sanz-Frasquet, C, Bravo, J, Rubio, V, Marina, A, Geller, R, Comas, I, Gil, C, Coscolla, M, Orozco, M, LLacer, J.L, Carazo, J.M. | 登録日 | 2021-11-27 | 公開日 | 2022-05-25 | 最終更新日 | 2022-08-24 | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | 主引用文献 | The structural role of SARS-CoV-2 genetic background in the emergence and success of spike mutations: The case of the spike A222V mutation. Plos Pathog., 18, 2022
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8QKE
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![BU of 8qke by Molmil](/molmil-images/mine/8qke) | PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MH-13) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MH-13), ... | 著者 | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | 登録日 | 2023-09-15 | 公開日 | 2024-03-20 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.504 Å) | 主引用文献 | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1. Eur.J.Med.Chem., 269, 2024
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8QKG
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![BU of 8qkg by Molmil](/molmil-images/mine/8qkg) | PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MAM-125) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MAM-125), ... | 著者 | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | 登録日 | 2023-09-15 | 公開日 | 2024-03-20 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.538 Å) | 主引用文献 | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1. Eur.J.Med.Chem., 269, 2024
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8QKJ
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![BU of 8qkj by Molmil](/molmil-images/mine/8qkj) | PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MAM-133) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MAM-133), ... | 著者 | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | 登録日 | 2023-09-15 | 公開日 | 2024-03-20 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.767 Å) | 主引用文献 | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1. Eur.J.Med.Chem., 269, 2024
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3QKL
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![BU of 3qkl by Molmil](/molmil-images/mine/3qkl) | Spirochromane Akt Inhibitors | 分子名称: | GSK-3 beta peptide, N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase | 著者 | Kallan, N.C, Spencer, K.L, Blake, J.F, Xu, R, Heizer, J, Bencsik, J.R, Mitchell, I.S, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J. | 登録日 | 2011-02-01 | 公開日 | 2011-03-30 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery and SAR of spirochromane Akt inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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3QKK
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![BU of 3qkk by Molmil](/molmil-images/mine/3qkk) | Spirochromane Akt Inhibitors | 分子名称: | GSK-3 beta peptide, N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase | 著者 | Kallan, N.C, Spencer, K.L, Blake, J.F, Xu, R, Heizer, J, Bencsik, J.R, Mitchell, I.S, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J. | 登録日 | 2011-02-01 | 公開日 | 2011-03-30 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery and SAR of spirochromane Akt inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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